(2R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 570597
• Molecular Formular: C15H19F3N2O3
• Molecular Mass: 332.3181696
• Monoisotopic Mass: 332.13477714
• SMILES: C(=O)(N1[C@@H](CO)CCC1)Nc1cc(C(F)(F)F)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)N1CCC[C@@H]1CO
• InChI: InChI=1S/C15H19F3N2O3/c1-2-23-13-6-5-10(8-12(13)15(16,17)18)19-14(22)20-7-3-4-11(20)9-21/h5-6,8,11,21H,2-4,7,9H2,1H3,(H,19,22)/t11-/m1/s1
• InChIKey: CCWBKRQNTYHHGE-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.688579
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1772106
• LogD (pH = 7.4): 2.1772103
• Log P: 2.1772106
• Molar Refractivity: 80.0801 cm^3
• Polarizability: 29.191174 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -3.78
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5