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

• ChemBase ID: 521131
• Molecular Formular: C23H28F3N3O4
• Molecular Mass: 467.4813296
• Monoisotopic Mass: 467.20319105
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1c(OC(F)(F)F)cccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1OC(F)(F)F)C(C)C)C)C
• InChI: InChI=1S/C23H28F3N3O4/c1-14(2)11-28(5)22(32)18-13-29(15(3)4)12-17(20(18)30)21(31)27-10-16-8-6-7-9-19(16)33-23(24,25)26/h6-9,12-15H,10-11H2,1-5H3,(H,27,31)
• InChIKey: FQWASYCKLBZSFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.707743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.061699
• LogD (pH = 7.4): 4.0616994
• Log P: 4.0616994
• Molar Refractivity: 113.9887 cm^3
• Polarizability: 44.02604 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -6.74
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 6