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

• ChemBase ID: 693846
• Molecular Formular: C25H24F3N3O3
• Molecular Mass: 471.4715696
• Monoisotopic Mass: 471.1769763
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H24F3N3O3/c1-2-29-23(33)20-15-31(13-12-17-6-4-3-5-7-17)16-21(22(20)32)24(34)30-14-18-8-10-19(11-9-18)25(26,27)28/h3-11,15-16H,2,12-14H2,1H3,(H,29,33)(H,30,34)
• InChIKey: VZIMRMYCBACSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.730587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6370163
• LogD (pH = 7.4): 3.6370163
• Log P: 3.6370165
• Molar Refractivity: 123.2 cm^3
• Polarizability: 45.391346 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: 2.8
• LOG S: -8.43
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7