Home Cart Sign in  
Chemical Structure| 1245648-32-1 Chemical Structure| 1245648-32-1

Structure of 1245648-32-1

Chemical Structure| 1245648-32-1

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 1245648-32-1 ]

CAS No. :1245648-32-1
Formula : C11H16F3NO3
M.W : 267.25
SMILES Code : O=C(N1C(C(F)(F)F)CC(CC1)=O)OC(C)(C)C
MDL No. :MFCD07367733
InChI Key :RSFRBHIRISNXIK-UHFFFAOYSA-N
Pubchem ID :71607278

Safety of [ 1245648-32-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 1245648-32-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 18
Num. arom. heavy atoms 0
Fraction Csp3 0.82
Num. rotatable bonds 4
Num. H-bond acceptors 6.0
Num. H-bond donors 0.0
Molar Refractivity 61.79
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

46.61 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.32
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.74
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

3.4
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.47
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

1.87
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.16

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.33
Solubility 1.25 mg/ml ; 0.00469 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.34
Solubility 1.23 mg/ml ; 0.00462 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.05
Solubility 2.38 mg/ml ; 0.00891 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.69 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<0.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

2.94

Application In Synthesis of [ 1245648-32-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1245648-32-1 ]

[ 1245648-32-1 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 1245648-32-1 ]
  • cis-4-hydroxy-2-trifluoromethyl-piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% With sodium tetrahydroborate; In methanol; at -10.0℃; for 1.0h; NaBH4 (76 mg; 2 mmol; 2 eq.) was added at -10°C to a solution of 1-Boc-2- trifluoromethyl- piperidin-4-one (Small Molecules inc.) (267 mg; 1 mmol; 1 eq.) in MeOH (8 mL) and the reaction mixture was stirred at -10°C for 1 hour. Sat. aq. NH4CI (3 mL) was added and the resulting mixture was allowed to return to room temperature. The MeOH was evaporated in vacuo and the resulting aqueous layer extracted with DCM (4x). The combined organics were washed with brine, dried over magnesium sulfate and concentrated in vacuo to afford the title compound (269 mg, 100percent) as a colourless oil. 1H NMR (CDCI3) delta 4.74 (br s, 1 H), 4.19-3.93 (m, 2H), 3.42-3.17 (m, 1H), 2.14-1.90 (m, 2H), 1.90-1.52 (m, 3H), 1.52-1.37 (m, 9H).
98% With sodium tetrahydroborate; In methanol; at -10.0℃; for 1.0h; Sodium borohydride (71 mg, 1.87 mmol) was added at -10 °C to a solution of 1-boc-2-trifluoromethyl-piperidin-4-one (250 mg, 0.94 mmol) in MeOH (8 mL) and the reaction stirred at -10 °C for lh. Sat. aq. NH4CI (3 mL) was added, and the resulting mixture allowed to warm to RT. The MeOH was removed under reduced pressure, and the resulting aqueous layer extracted with DCM (4 x 5 mL). Thecombined organics were washed with brine, dried over Mg504, filtered and concentrated under reduced pressure to afford 247.6 mg (98percent yield) of the title compound as colourless oil.1H NMR (250 MHz, Chloroform-d): 6 [ppm] 4.84 - 4.62 (m, 1H), 4.15 - 3.95 (m, 2H),3.39- 3.18 (m, 1H), 2.10-2.00 (m, 1H), 1.91 - 1.57 (m, 3H), 1.47 (5, 9H).
  • 2
  • [ 1245648-32-1 ]
  • tert-butyl 4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate [ No CAS ]
  • 3
  • [ 1245648-32-1 ]
  • 3-[1-(tert-butoxycarbonyl)-2-(trifluoromethyl)piperidin-4-yl]oxy}-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid [ No CAS ]
  • 4
  • [ 1245648-32-1 ]
  • tert-butyl 2-acetamido-3-(benzo[d]thiazol-2-yl)-5-(trifluoromethyl)-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate [ No CAS ]
  • 5
  • [ 1245648-32-1 ]
  • N-(3-(benzo[d]thiazol-2-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)acetamide [ No CAS ]
  • 6
  • [ 56278-50-3 ]
  • [ 1245648-32-1 ]
  • tert-butyl 2-amino-3-(benzo[d]thiazol-2-yl)-5-(trifluoromethyl)-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate [ No CAS ]
  • tert-butyl 2-amino-3-(benzo[d]thiazol-2-yl)-7-(trifluoromethyl)-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With morpholine; sulfur; at 85.0℃; for 4.0h; To a solution of 2-(benzo[djthiazol-2-yl)acetonitrile (300 mg, 1.72 mmol) in ethanol (10 mL) was added <strong>[1245648-32-1]tert-butyl 4-oxo-2-(trifluoromethyl)piperidine-1-carboxylate</strong> (460 mg, 1.72 mmol), elemental sulfur (55 mg, 1.72 mmol) and morpholine (150 mg, 1.72 mmol) at room temperature and the resulting reaction mixture was heated to reflux at 85 °C for 4 h and monitored by TLC. The reaction mixture was dried under vacuum pressure and the crude compound was purified by trituration with methanol to afford the mixture of the title compounds as an off white solid (700 mg, yield 89percent). LCMS: [M+Hj = 456.0; R = 3.50 mm, [M+Hj = 455.9; R = 3.59 mm.
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 1245648-32-1 ]

Fluorinated Building Blocks

Chemical Structure| 1093759-80-8

A362570 [1093759-80-8]

tert-Butyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate

Similarity: 0.86

Chemical Structure| 1402047-77-1

A168365 [1402047-77-1]

tert-Butyl 4-amino-4-(trifluoromethyl)piperidine-1-carboxylate hydrochloride

Similarity: 0.83

Chemical Structure| 1215071-17-2

A215435 [1215071-17-2]

tert-Butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate

Similarity: 0.82

Chemical Structure| 1255666-48-8

A164117 [1255666-48-8]

tert-Butyl 4-amino-3,3-difluoropiperidine-1-carboxylate

Similarity: 0.81

Chemical Structure| 1093066-74-0

A136171 [1093066-74-0]

tert-Butyl 4-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate

Similarity: 0.78

Amides

Chemical Structure| 1093759-80-8

A362570 [1093759-80-8]

tert-Butyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate

Similarity: 0.86

Chemical Structure| 1402047-77-1

A168365 [1402047-77-1]

tert-Butyl 4-amino-4-(trifluoromethyl)piperidine-1-carboxylate hydrochloride

Similarity: 0.83

Chemical Structure| 1215071-17-2

A215435 [1215071-17-2]

tert-Butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate

Similarity: 0.82

Chemical Structure| 1003843-30-8

A249434 [1003843-30-8]

(2R,6S)-rel-tert-Butyl 2,6-diethyl-4-oxopiperidine-1-carboxylate

Similarity: 0.81

Chemical Structure| 190906-92-4

A273733 [190906-92-4]

tert-Butyl 2-methyl-4-oxopiperidine-1-carboxylate

Similarity: 0.81

Ketones

Chemical Structure| 1093759-80-8

A362570 [1093759-80-8]

tert-Butyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate

Similarity: 0.86

Chemical Structure| 1215071-17-2

A215435 [1215071-17-2]

tert-Butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate

Similarity: 0.82

Chemical Structure| 1003843-30-8

A249434 [1003843-30-8]

(2R,6S)-rel-tert-Butyl 2,6-diethyl-4-oxopiperidine-1-carboxylate

Similarity: 0.81

Chemical Structure| 190906-92-4

A273733 [190906-92-4]

tert-Butyl 2-methyl-4-oxopiperidine-1-carboxylate

Similarity: 0.81

Chemical Structure| 512822-27-4

A359818 [512822-27-4]

tert-Butyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate

Similarity: 0.81

Trifluoromethyls

Chemical Structure| 1093759-80-8

A362570 [1093759-80-8]

tert-Butyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate

Similarity: 0.86

Chemical Structure| 1402047-77-1

A168365 [1402047-77-1]

tert-Butyl 4-amino-4-(trifluoromethyl)piperidine-1-carboxylate hydrochloride

Similarity: 0.83

Chemical Structure| 550371-74-9

A115366 [550371-74-9]

tert-Butyl 4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate

Similarity: 0.76

Chemical Structure| 886779-69-7

A564989 [886779-69-7]

tert-Butyl 3-(trifluoromethyl)piperazine-1-carboxylate

Similarity: 0.75

Chemical Structure| 1187055-62-4

A293625 [1187055-62-4]

cis-3-(Boc-amino)-5-(trifluormethyl)piperidine

Similarity: 0.73

Related Parent Nucleus of
[ 1245648-32-1 ]

Piperidines

Chemical Structure| 1093759-80-8

A362570 [1093759-80-8]

tert-Butyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate

Similarity: 0.86

Chemical Structure| 1402047-77-1

A168365 [1402047-77-1]

tert-Butyl 4-amino-4-(trifluoromethyl)piperidine-1-carboxylate hydrochloride

Similarity: 0.83

Chemical Structure| 1215071-17-2

A215435 [1215071-17-2]

tert-Butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate

Similarity: 0.82

Chemical Structure| 1003843-30-8

A249434 [1003843-30-8]

(2R,6S)-rel-tert-Butyl 2,6-diethyl-4-oxopiperidine-1-carboxylate

Similarity: 0.81

Chemical Structure| 190906-92-4

A273733 [190906-92-4]

tert-Butyl 2-methyl-4-oxopiperidine-1-carboxylate

Similarity: 0.81