N3-benzyl-4-oxo-1-(propan-2-yl)-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 377759
• Molecular Formular: C25H24F3N3O4
• Molecular Mass: 487.4709696
• Monoisotopic Mass: 487.17189092
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C25H24F3N3O4/c1-16(2)31-14-20(23(33)29-12-17-6-4-3-5-7-17)22(32)21(15-31)24(34)30-13-18-8-10-19(11-9-18)35-25(26,27)28/h3-11,14-16H,12-13H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: BFDVRMQOBGLHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.533112
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3181934
• LogD (pH = 7.4): 4.318193
• Log P: 4.3181934
• Molar Refractivity: 119.9604 cm^3
• Polarizability: 46.20702 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: 3.13
• LOG S: -8.01
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7