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

• ChemBase ID: 794276
• Molecular Formular: C25H22F3N3O3
• Molecular Mass: 469.4556896
• Monoisotopic Mass: 469.16132624
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H22F3N3O3/c26-25(27,28)18-8-6-17(7-9-18)13-30-24(34)21-15-31(19-10-11-19)14-20(22(21)32)23(33)29-12-16-4-2-1-3-5-16/h1-9,14-15,19H,10-13H2,(H,29,33)(H,30,34)
• InChIKey: CPOUYSXKFTWNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.558435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4571116
• LogD (pH = 7.4): 3.4571116
• Log P: 3.4571118
• Molar Refractivity: 120.9076 cm^3
• Polarizability: 44.752018 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -8.37
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7