2-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)propanamide

• ChemBase ID: 737287
• Molecular Formular: C16H19F3N2O2
• Molecular Mass: 328.3294696
• Monoisotopic Mass: 328.13986252
• SMILES: N1(C(=O)CC(NC(=O)C(C)C)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(C(C)C)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c1-10(2)15(23)20-12-7-14(22)21(9-12)8-11-5-3-4-6-13(11)16(17,18)19/h3-6,10,12H,7-9H2,1-2H3,(H,20,23)
• InChIKey: LCEOSIVJJIZRMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)propanamide
• IUPAC Traditional name: 2-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)propanamide
• Synonyms: 2-methyl-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.88563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.282879
• LogD (pH = 7.4): 2.282879
• Log P: 2.282879
• Molar Refractivity: 79.2511 cm^3
• Polarizability: 29.727207 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.98
• LOG S: -2.96
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3