(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 196311
• Molecular Formular: C20H15F3N2O5
• Molecular Mass: 420.3387096
• Monoisotopic Mass: 420.09330625
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C20H15F3N2O5/c21-20(22,23)30-12-7-5-11(6-8-12)24-17(27)15-9-10-16(26)25(15)18-13-3-1-2-4-14(13)19(28)29-18/h1-8,15,18H,9-10H2,(H,24,27)/t15-,18?/m0/s1
• InChIKey: HYVKOTHXSVXPKJ-BUSXIPJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252221
• PubChem CID: 16398753

CALCULATED PROPERTIES

• Acid pKa: 13.564272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8817232
• LogD (pH = 7.4): 3.8817227
• Log P: 3.8817232
• Molar Refractivity: 93.7386 cm^3
• Polarizability: 36.476295 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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