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

• ChemBase ID: 458556
• Molecular Formular: C22H26F3N3O4
• Molecular Mass: 453.4547496
• Monoisotopic Mass: 453.18754099
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccc(OC(F)(F)F)cc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C22H26F3N3O4/c1-13(2)28-11-16(18(29)17(12-28)20(31)27-21(3,4)5)19(30)26-10-14-6-8-15(9-7-14)32-22(23,24)25/h6-9,11-13H,10H2,1-5H3,(H,26,30)(H,27,31)
• InChIKey: IXPBVKMSIUICRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640021
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6476796
• LogD (pH = 7.4): 3.6476798
• Log P: 3.64768
• Molar Refractivity: 109.1534 cm^3
• Polarizability: 42.20607 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -7.22
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6