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

C18H18ClF3N4O — CID 10318708

IUPAC2-(3-chloroanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C18H18ClF3N4O/c19-12-6-3-7-13(8-12)25-17-24-10-14(15(26-17)18(20,21)22)16(27)23-9-11-4-1-2-5-11/h3,6-8,10-11H,1-2,4-5,9H2,(H,23,27)(H,24,25,26)
InChIKeyJVVHLTXQSFRAFK-UHFFFAOYSA-N
MW398.82 g/mol
LogP4.81
Rot. Bonds5

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

2-(3-chloroanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10318708) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10318708
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name2-(3-chloroanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C18H18ClF3N4O/c19-12-6-3-7-13(8-12)25-17-24-10-14(15(26-17)18(20,21)22)16(27)23-9-11-4-1-2-5-11/h3,6-8,10-11H,1-2,4-5,9H2,(H,23,27)(H,24,25,26)
InChIKeyJVVHLTXQSFRAFK-UHFFFAOYSA-N
XLogP4.81
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

GW842166
CID 10253143
N-(3,5-bis(trifluoromethyl)phenyl)-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 9910975
2-amino-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 1487911
N-(4-chlorophenyl)-4-methyl-2-(methylthio)pyrimidine-5-carboxamide
CID 20899656
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloroanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10318708) is 2-(3-chloroanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloroanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloroanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCC1CCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of 2-(3-chloroanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is JVVHLTXQSFRAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c19-12-6-3-7-13(8-12)25-17-24-10-14(15(26-17)18(20,21)22)16(27)23-9-11-4-1-2-5-11/h3,6-8,10-11H,1-2,4-5,9H2,(H,23,27)(H,24,25,26).
What are the key properties of 2-(3-chloroanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(3-chloroanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 398.82 g/mol, XLogP of 4.81, 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-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10318708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).