3-acetamido-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 459901
• Molecular Formular: C14H16F3N3O2
• Molecular Mass: 315.2909496
• Monoisotopic Mass: 315.11946143
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O2/c1-9(21)18-12-5-6-20(8-12)13(22)19-11-4-2-3-10(7-11)14(15,16)17/h2-4,7,12H,5-6,8H2,1H3,(H,18,21)(H,19,22)
• InChIKey: QTIVJRYZZOJOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-acetamido-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 3-(acetylamino)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.14465
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1726758
• LogD (pH = 7.4): 1.1726751
• Log P: 1.172676
• Molar Refractivity: 75.325 cm^3
• Polarizability: 27.270233 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.12
• LOG S: -2.46
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3