[ CAS No. 3792-04-9 ] {[proInfo.proName]}

Name: 3792-04-9|2-Chloro-N-(2-(trifluoromethyl)phenyl)acetamide|97%
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SKU: A214072
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Quality Control of [ 3792-04-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 3792-04-9 ]

Product Details of [ 3792-04-9 ]

CAS No. :	3792-04-9	MDL No. :	MFCD00018893
Formula :	C₉H₇ClF₃NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCSXEMRXTRHXIS-UHFFFAOYSA-N
M.W :	237.61	Pubchem ID :	737278
Synonyms :

Calculated chemistry of [ 3792-04-9 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.55
TPSA :	29.1 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	3.84
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.8 mg/ml ; 0.00337 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	2.27 mg/ml ; 0.00955 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.0116 mg/ml ; 0.0000488 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Safety of [ 3792-04-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 3792-04-9 ]

* 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.

Upstream synthesis route of [ 3792-04-9 ]
Downstream synthetic route of [ 3792-04-9 ]

[ 3792-04-9 ] Synthesis Path-Upstream 1~1

1
[ 79-04-9 ]
[ 88-17-5 ]
[ 3792-04-9 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 7, p. 2514 - 2527
[2] Chemistry - A European Journal, 2010, vol. 16, # 1, p. 134 - 148
[3] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 17, p. 4444 - 4449
[4] European Journal of Medicinal Chemistry, 2007, vol. 42, # 4, p. 503 - 510
[5] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 3, p. 1162 - 1166
[6] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 9, p. 2705 - 2708
[7] Archiv der Pharmazie, 2012, vol. 345, # 4, p. 287 - 293
[8] Russian Chemical Bulletin, 2012, vol. 61, # 12, p. 2311 - 2321[9] Izv. Akad. Nauk, Ser. Khim., 2012, # 12, p. 2290 - 2300,11
[10] Russian Journal of Bioorganic Chemistry, 2015, vol. 41, # 2, p. 223 - 230[11] Bioorg. Khim., 2014,
[12] ChemMedChem, 2015, vol. 10, # 9, p. 1489 - 1497
[13] Molecules, 2018, vol. 23, # 4,
[14] Patent: US2003/13721, 2003, A1,

[ 3792-04-9 ] Synthesis Path-Downstream 1~79

1
[ 3792-04-9 ]
[ 25947-13-1 ]
[ 138129-17-6 ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 457 - 465

3
[ 3792-04-9 ]
[ 623-51-8 ]
[(2-trifluoromethyl-phenylcarbamoyl)-methylsulfanyl]-acetic acid ethyl ester [ No CAS ]

Reference： [1]Pharmaceutical Chemistry Journal,2002,vol. 36,p. 445 - 447

4
[ 3792-04-9 ]
[ 84951-44-0 ]
2-[4-(3-cyano-2-pyridinyl)-1-piperazinyl]-N-[2-(trifluoromethyl)phenyl]acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 3471 - 3483

5
[ 3792-04-9 ]
[ 6339-38-4 ]
2-(3-cyano-4-methoxymethyl-6-methyl-2-oxo-2H-pyridin-1-yl)-N-(2-trifluoromethyl-phenyl)-acetamide [ No CAS ]

Reference： [1]Chemistry of Heterocyclic Compounds,2004,vol. 40,p. 1442 - 1453

6
[ 149747-23-9 ]
[ 3792-04-9 ]
2-(5-methyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-trifluoromethyl-phenyl)-acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4444 - 4449

7
[ 79-04-9 ]
[ 88-17-5 ]
[ 3792-04-9 ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: Under nitrogen atmosphere, dry CH2Cl2 (30 mL), amine (0.02 mol), and Et3N (0.05 mol) wereadded to a three-necked round bottom ask and stirred for 0.5 h, then chloroacetyl chloride droppedslowly and reacted for 3 h at room temperature. Then, the solution was washed with 2 mol L1hydrochloric acid (30 mL), saturated aq NaHCO3 solution (30 mL), and brine (40 mL), successively,then dried over anhydrous Na2SO4 and filtered. After evaporating CH2Cl2 in vacuum, the obtainedcrude product was rened by recrystallization using ethyl acetate/petroleum ether.
		i 2-Chloro-N-(2-trifluoromethylphenyl)acetamide The subtitle compound was prepared from 2-trifluoromethylaniline(10.5 g) and chloroacetyl chloride (6.8 ml) by the method of Example 33 step (iii) as a white solid. Yield: 13.7 g MS: APCI(-ve) 236 (M-1)

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 2514 - 2527
[2]Chemistry - A European Journal,2010,vol. 16,p. 134 - 148
[3]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4444 - 4449
[4]European Journal of Medicinal Chemistry,2007,vol. 42,p. 503 - 510
[5]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 1162 - 1166
[6]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 2705 - 2708
[7]Archiv der Pharmazie,2012,vol. 345,p. 287 - 293
[8]Russian Chemical Bulletin,2012,vol. 61,p. 2311 - 2321
Izv. Akad. Nauk, Ser. Khim.,2012,p. 2290 - 2300,11
[9]Russian Journal of Bioorganic Chemistry,2015,vol. 41,p. 223 - 230
Bioorg. Khim.,2014
[10]ChemMedChem,2015,vol. 10,p. 1489 - 1497
[11]Molecules,2018,vol. 23
[12]Patent: US2003/13721,2003,A1

8
[ 100-02-7 ]
[ 3792-04-9 ]
[ 849012-35-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 2514 - 2527

9
[ 840-97-1 ]
[ 3792-04-9 ]
[ 937704-78-4 ]

Reference： [1]European Journal of Medicinal Chemistry,2007,vol. 42,p. 503 - 510

10
[ 3792-04-9 ]
C₂₀H₁₉N₂O₅F₃ [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2007,vol. 42,p. 503 - 510

11
[ 3792-04-9 ]
[ 936633-09-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 2514 - 2527

12
[ 3792-04-9 ]
3,4-dihydroxy-5-(6-{4-[(2-trifluoromethyl-phenylcarbamoyl)-methoxy]-phenylamino}-purin-9-yl)-tetrahydro-furan-2-carboxylic acid ethylamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 2514 - 2527

13
[ 3792-04-9 ]
[ 936632-71-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 2514 - 2527

14
[ 3792-04-9 ]
8-aza-6-hydroxy-9H-9-(2'-chlorobenzyl)purin-2-yl-[4''-N-(o-trifluoromethylphenyl)-3''-thiabutyramide] [ No CAS ]

Reference： [1]Pharmaceutical Chemistry Journal,2002,vol. 36,p. 445 - 447

15
[ 3792-04-9 ]
[ 138129-31-4 ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 457 - 465

16
[ 34803-66-2 ]
[ 3792-04-9 ]
2-[4-(2-pyridinyl)-1-piperazinyl]-N-[2-(trifluoromethyl)phenyl]acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With sodium carbonate; In DMF (N,N-dimethyl-formamide); water; at 20℃; for 18h;	[1588] A mixture of 1-pyridin-2-ylpiperazine (24 mg, 0.15 mmol, Aldrich), N-(2-trifluoromethylphenyl)-2-chloroacetamide (48 mg, 0.20 mmol, Maybridge) and sodium carbonate (50 mg) in N,N-dimethylformamide/water (2:1, 2 mL) was shaken at room temperature for 18 hours. The resulting mixture was decanted, concentrated under reduced pressure and the residue purified by preparative HPLC to provide 41 mg (75%) of the desired product. 1H NMR (500 MHz, DMSO-d6) delta2.65 (t, J=4 Hz, 4H), 3.23 (s, 2H), 3.58 (t, J=4 Hz, 4H), 6.65 (t, J=5 Hz, 1H), 6.85 (d, J=6 Hz, 1H), 7.38 (t, J=6 Hz, 1H), 7.55 (t, J=6 Hz, 1H), 7.73 (m, 2H), 8.15 (d, J=5 Hz, 1H), 8.22 (d, J=6 Hz, 1H), 9.95 (s, 1H); MS (ESI/APCI+) m/e 365 (M+H)+.
41 mg (75%)	With sodium carbonate; In water; N,N-dimethyl-formamide;	EXAMPLE 189 2-[4-(2-pyridinyl)-1-piperazinyl]-N-[2-(trifluoromethyl)phenyl]acetamide A mixture of 1-pyridin-2-ylpiperazine (24 mg, 0.15 mmol, Aldrich), N-(2-trifluoromethylphenyl)-2-chloroacetamide (48 mg, 0.20 mmol, Maybridge) and sodium carbonate (50 mg) in N,N-dimethylformamide/water (2:1, 2 mL) was shaken at room temperature for 18 hours. The resulting mixture was decanted, concentrated under reduced pressure and the residue purified by preparative HPLC to provide 41 mg (75%) of the desired product. 1H NMR (500 MHz, DMSO-d6) delta2.65 (t, J=4 Hz, 4H), 3.23 (s, 2H), 3.58 (t, J=4 Hz, 4H), 6.65 (t, J=5 Hz, 1H), 6.85 (d, J=6 Hz, 1H), 7.38 (t, J=6 Hz, 1H), 7.55 (t, J=6 Hz, 1H), 7.73 (m, 2H), 8.15 (d, J=5 Hz, 1H), 8.22 (d, J=6 Hz, 1H), 9.95 (s, 1H); MS (ESI/APCI+) m/e 365 (M+H)+.

Reference： [1]Patent: US2003/229094,2003,A1 .Location in patent: Page 96
[2]Patent: US2004/29887,2004,A1

17
4-amino-3-(2,4-dichloro-5-fluorophenyl)-5-mercapto-1,2,4-triazol-5-thiol [ No CAS ]
[ 3792-04-9 ]
[ 1018074-67-3 ]

Reference： [1]European Journal of Medicinal Chemistry,2008,vol. 43,p. 309 - 314

18
[ 3792-04-9 ]
[ 109-89-7 ]
[ 777014-22-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 1162 - 1166

19
[ 139336-26-8 ]
[ 3792-04-9 ]
2-[5-(4-dimethylamino-benzylidene)-2,4-dioxo-thiazolidin-3-yl]-N-(2-trifluoromethyl-phenyl)-acetamide [ No CAS ]