N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 340343
• Molecular Formular: C20H20F4N2O3
• Molecular Mass: 412.3780128
• Monoisotopic Mass: 412.14100539
• SMILES: C(c1cc(c(cc1)F)CNC(=O)CCC1(NC(=O)CC1)Cc1occc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cc(ccc1F)C(F)(F)F)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C20H20F4N2O3/c21-16-4-3-14(20(22,23)24)10-13(16)12-25-17(27)5-7-19(8-6-18(28)26-19)11-15-2-1-9-29-15/h1-4,9-10H,5-8,11-12H2,(H,25,27)(H,26,28)
• InChIKey: YQBSVUZCLYURAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• Synonyms: N-[2-fluoro-5-(trifluoromethyl)benzyl]-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.781648
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.41402
• LogD (pH = 7.4): 2.4140186
• Log P: 2.4140203
• Molar Refractivity: 96.7472 cm^3
• Polarizability: 35.99707 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -3.58
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 7