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

• ChemBase ID: 839469
• Molecular Formular: C24H22F3N3O4
• Molecular Mass: 473.4443896
• Monoisotopic Mass: 473.15624086
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C24H22F3N3O4/c1-2-28-22(32)19-14-30(13-17-6-4-3-5-7-17)15-20(21(19)31)23(33)29-12-16-8-10-18(11-9-16)34-24(25,26)27/h3-11,14-15H,2,12-13H2,1H3,(H,28,32)(H,29,33)
• InChIKey: VIEFCSNURUCBCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.587434
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9016182
• LogD (pH = 7.4): 3.9016182
• Log P: 3.9016185
• Molar Refractivity: 115.5416 cm^3
• Polarizability: 44.38398 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: 2.42
• LOG S: -7.51
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7