2-chloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyridine-3-carboxamide

• ChemBase ID: 96427
• Molecular Formular: C17H10ClF3N2OS
• Molecular Mass: 382.7873096
• Monoisotopic Mass: 382.01544629
• SMILES: s1c(c(c2ccccc2)c(c1)NC(=O)c1cccnc1Cl)C(F)(F)F
• Canonical SMILES: O=C(c1cccnc1Cl)Nc1csc(c1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C17H10ClF3N2OS/c18-15-11(7-4-8-22-15)16(24)23-12-9-25-14(17(19,20)21)13(12)10-5-2-1-3-6-10/h1-9H,(H,23,24)
• InChIKey: MYLWKFZYXCQIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyridine-3-carboxamide
• Synonyms: N3-[4-Phenyl-5-(trifluoromethyl)-3-thienyl]-2-chloronicotinamide

Database IDs

• MDL Number: MFCD00113914
• PubChem SID: 162083076
• PubChem CID: 2781488

CALCULATED PROPERTIES

• Acid pKa: 7.621017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1065235
• LogD (pH = 7.4): 4.9180202
• Log P: 5.1096354
• Molar Refractivity: 93.3005 cm^3
• Polarizability: 34.67409 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant