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

• ChemBase ID: 548201
• Molecular Formular: C25H24F3N3O3
• Molecular Mass: 471.4715696
• Monoisotopic Mass: 471.1769763
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H24F3N3O3/c1-29-23(33)20-15-31(13-5-8-17-6-3-2-4-7-17)16-21(22(20)32)24(34)30-14-18-9-11-19(12-10-18)25(26,27)28/h2-4,6-7,9-12,15-16H,5,8,13-14H2,1H3,(H,29,33)(H,30,34)
• InChIKey: LZPGKVRNFGWMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.660472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.724777
• LogD (pH = 7.4): 3.724777
• Log P: 3.7247772
• Molar Refractivity: 123.0524 cm^3
• Polarizability: 45.39211 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -8.38
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 8