2-[({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 118672
• Molecular Formular: C15H11F3N2O3S
• Molecular Mass: 356.3196496
• Monoisotopic Mass: 356.04424788
• SMILES: C(c1cc(NC(=O)CSc2c(C(=O)O)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C15H11F3N2O3S/c16-15(17,18)9-3-1-4-10(7-9)20-12(21)8-24-13-11(14(22)23)5-2-6-19-13/h1-7H,8H2,(H,20,21)(H,22,23)
• InChIKey: NPAURVJDXYONPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(2-Oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethyl)thio]nicotinic acid

Database IDs

• MDL Number: MFCD03770978
• PubChem SID: 162102601
• PubChem CID: 4648897

CALCULATED PROPERTIES

• Acid pKa: 3.6913223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2695761
• LogD (pH = 7.4): -0.20929068
• Log P: 2.9729884
• Molar Refractivity: 84.7129 cm^3
• Polarizability: 30.544676 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.09876

Product Information

• Purity: 95+%