N3-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 850877
• Molecular Formular: C25H28F3N3O4
• Molecular Mass: 491.5027296
• Monoisotopic Mass: 491.20319105
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C25H28F3N3O4/c26-25(27,28)35-19-10-6-17(7-11-19)13-30-24(34)21-15-31(18-8-9-18)14-20(22(21)32)23(33)29-12-16-4-2-1-3-5-16/h6-7,10-11,14-16,18H,1-5,8-9,12-13H2,(H,29,33)(H,30,34)
• InChIKey: WUSBCDSZTWGFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-N5-{[4-(trifluoromethoxy)phenyl]methyl}pyridine-3,5-dicarboxamide
• Synonyms: N-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-N'-[4-(trifluoromethoxy)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.493981
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.4001846
• LogD (pH = 7.4): 4.4001846
• Log P: 4.400185
• Molar Refractivity: 119.1366 cm^3
• Polarizability: 46.25761 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.33
• LOG S: -8.03
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 8