N3-benzyl-1-cyclopropyl-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 862309
• Molecular Formular: C23H20F3N3O4
• Molecular Mass: 459.4178096
• Monoisotopic Mass: 459.1405908
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NC(C(F)(F)F)c1occc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C(F)(F)F)c1ccco1)C1CC1)NCc1ccccc1
• InChI: InChI=1S/C23H20F3N3O4/c24-23(25,26)20(18-7-4-10-33-18)28-22(32)17-13-29(15-8-9-15)12-16(19(17)30)21(31)27-11-14-5-2-1-3-6-14/h1-7,10,12-13,15,20H,8-9,11H2,(H,27,31)(H,28,32)
• InChIKey: CVWOHNSOIJSOIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-1-cyclopropyl-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-1-cyclopropyl-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-1-cyclopropyl-4-oxo-N'-[2,2,2-trifluoro-1-(2-furyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.961128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6542401
• LogD (pH = 7.4): 2.6439624
• Log P: 2.6543734
• Molar Refractivity: 112.4451 cm^3
• Polarizability: 41.76606 Å^3
• Polar Surface Area: 91.65 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: 1.86
• LOG S: -6.96
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 7