2-(3-chloroanilino)-N-(cyclohexylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C19H20ClF3N4O — CID 10364379

IUPAC2-(3-chloroanilino)-N-(cyclohexylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C19H20ClF3N4O/c20-13-7-4-8-14(9-13)26-18-25-11-15(16(27-18)19(21,22)23)17(28)24-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H,24,28)(H,25,26,27)
InChIKeyCOHGAWYVUMIFCS-UHFFFAOYSA-N
MW412.84 g/mol
LogP5.20
Rot. Bonds5

About 2-(3-chloroanilino)-N-(cyclohexylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-(3-chloroanilino)-N-(cyclohexylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10364379) has the molecular formula C19H20ClF3N4O and a molecular weight of 412.84 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-(cyclohexylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-N-(cyclohexylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10364379
Molecular FormulaC19H20ClF3N4O
Molecular Weight412.84 g/mol
Exact Mass412.13
IUPAC Name2-(3-chloroanilino)-N-(cyclohexylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C19H20ClF3N4O/c20-13-7-4-8-14(9-13)26-18-25-11-15(16(27-18)19(21,22)23)17(28)24-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H,24,28)(H,25,26,27)
InChIKeyCOHGAWYVUMIFCS-UHFFFAOYSA-N
XLogP5.20
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.84
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

GW842166
CID 10253143
Citarinostat
CID 53340426
N-(3,5-bis(trifluoromethyl)phenyl)-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 9910975
N-(3-chloro-2-methylphenyl)-4-methyl-2-(methylthio)pyrimidine-5-carboxamide
CID 20899661
2-chloro-N-(3,5-dichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 2780275
2-(3 Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid benzylamide
CID 9931203
2-(2-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-benzylamide
CID 9978707
2-(3-Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid 4-cyanobenzylamide
CID 10002881
2-(4-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-benzylamide
CID 10024336
2-(3-Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid 4-fluorobenzylamide
CID 10025406
2-(3-chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid N-(cyclobutylmethyl)amide
CID 10045603
2-(3,5-dichlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid N-(tetrahydropyran-4-ylmethyl)amide
CID 10049358

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-N-(cyclohexylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloroanilino)-N-(cyclohexylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10364379) is 2-(3-chloroanilino)-N-(cyclohexylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloroanilino)-N-(cyclohexylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloroanilino)-N-(cyclohexylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCC1CCCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of 2-(3-chloroanilino)-N-(cyclohexylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is COHGAWYVUMIFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O/c20-13-7-4-8-14(9-13)26-18-25-11-15(16(27-18)19(21,22)23)17(28)24-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H,24,28)(H,25,26,27).
What are the key properties of 2-(3-chloroanilino)-N-(cyclohexylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(3-chloroanilino)-N-(cyclohexylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 412.84 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-N-(cyclohexylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10364379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).