2-(5-{[(4-fluorophenyl)methyl]carbamoyl}-2-oxo-1,2-dihydropyridin-1-yl)acetic acid

• ChemBase ID: 38230
• Molecular Formular: C15H13FN2O4
• Molecular Mass: 304.2731232
• Monoisotopic Mass: 304.08593513
• SMILES: c1(cn(c(=O)cc1)CC(=O)O)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: OC(=O)Cn1cc(ccc1=O)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C15H13FN2O4/c16-12-4-1-10(2-5-12)7-17-15(22)11-3-6-13(19)18(8-11)9-14(20)21/h1-6,8H,7,9H2,(H,17,22)(H,20,21)
• InChIKey: XNENDGPCJPIQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[(4-fluorophenyl)methyl]carbamoyl}-2-oxo-1,2-dihydropyridin-1-yl)acetic acid
• IUPAC Traditional name: (5-{[(4-fluorophenyl)methyl]carbamoyl}-2-oxopyridin-1-yl)acetic acid
• Synonyms: [5-(4-Fluoro-benzylcarbamoyl)-2-oxo-2H-pyridin-1-yl]-acetic acid

Database IDs

• MDL Number: MFCD12028502
• PubChem SID: 161001537
• PubChem CID: 46737105

CALCULATED PROPERTIES

• Acid pKa: 3.5500393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5091704
• LogD (pH = 7.4): -2.9233835
• Log P: 0.43748364
• Molar Refractivity: 76.5737 cm^3
• Polarizability: 28.41047 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false