1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-{[2-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 419070
• Molecular Formular: C25H30F3N3O3
• Molecular Mass: 477.5192096
• Monoisotopic Mass: 477.2239265
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1c(C(F)(F)F)cccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1C(F)(F)F)C1CCCC1)C)C
• InChI: InChI=1S/C25H30F3N3O3/c1-16(2)13-30(3)24(34)20-15-31(18-9-5-6-10-18)14-19(22(20)32)23(33)29-12-17-8-4-7-11-21(17)25(26,27)28/h4,7-8,11,14-16,18H,5-6,9-10,12-13H2,1-3H3,(H,29,33)
• InChIKey: MDHMTUCDTGKBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-{[2-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-{[2-(trifluoromethyl)phenyl]methyl}pyridine-3,5-dicarboxamide
• Synonyms: 1-cyclopentyl-N-isobutyl-N-methyl-4-oxo-N'-[2-(trifluoromethyl)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.84412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0897546
• LogD (pH = 7.4): 4.089755
• Log P: 4.0897555
• Molar Refractivity: 124.1379 cm^3
• Polarizability: 46.21532 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -7.11
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6