(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 197417
• Molecular Formular: C20H14ClF3N2O4
• Molecular Mass: 438.7843696
• Monoisotopic Mass: 438.05941928
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C20H14ClF3N2O4/c21-13-6-5-10(20(22,23)24)9-14(13)25-17(28)15-7-8-16(27)26(15)18-11-3-1-2-4-12(11)19(29)30-18/h1-6,9,15,18H,7-8H2,(H,25,28)/t15-,18?/m0/s1
• InChIKey: BZWHKMFDGOSAIP-BUSXIPJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164253327
• PubChem CID: 16398963

CALCULATED PROPERTIES

• Acid pKa: 11.977091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9325044
• LogD (pH = 7.4): 3.9324937
• Log P: 3.9325047
• Molar Refractivity: 101.4468 cm^3
• Polarizability: 37.68758 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds