N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C19H19Cl2F3N4O — CID 69040190

IUPACN-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCCC1CCCC1)c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C19H19Cl2F3N4O/c20-14-6-5-12(9-15(14)21)27-18-26-10-13(16(28-18)19(22,23)24)17(29)25-8-7-11-3-1-2-4-11/h5-6,9-11H,1-4,7-8H2,(H,25,29)(H,26,27,28)
InChIKeyPBUAOCIJQCVLTH-UHFFFAOYSA-N
MW447.29 g/mol
LogP5.86
Rot. Bonds6

About N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 69040190) has the molecular formula C19H19Cl2F3N4O and a molecular weight of 447.29 g/mol. Its IUPAC name is N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID69040190
Molecular FormulaC19H19Cl2F3N4O
Molecular Weight447.29 g/mol
Exact Mass446.09
IUPAC NameN-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCCC1CCCC1)c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C19H19Cl2F3N4O/c20-14-6-5-12(9-15(14)21)27-18-26-10-13(16(28-18)19(22,23)24)17(29)25-8-7-11-3-1-2-4-11/h5-6,9-11H,1-4,7-8H2,(H,25,29)(H,26,27,28)
InChIKeyPBUAOCIJQCVLTH-UHFFFAOYSA-N
XLogP5.86
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.29
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10251496
2-(5-chloro-2-methylanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10476800
2-(2-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 59191127
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 150116370
2-(4-chloro-3-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68620191
2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10253142
[2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate
CID 68621660
2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10094871
2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321948
tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68582097
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 21080467
2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10092677

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 69040190) is N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCCC1CCCC1)c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is PBUAOCIJQCVLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F3N4O/c20-14-6-5-12(9-15(14)21)27-18-26-10-13(16(28-18)19(22,23)24)17(29)25-8-7-11-3-1-2-4-11/h5-6,9-11H,1-4,7-8H2,(H,25,29)(H,26,27,28).
What are the key properties of N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 447.29 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 69040190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).