2,6-dichloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyridine-4-carboxamide

• ChemBase ID: 96428
• Molecular Formular: C17H9Cl2F3N2OS
• Molecular Mass: 417.2323696
• Monoisotopic Mass: 415.97647394
• SMILES: s1c(c(c2ccccc2)c(c1)NC(=O)c1cc(nc(c1)Cl)Cl)C(F)(F)F
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)Nc1csc(c1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C17H9Cl2F3N2OS/c18-12-6-10(7-13(19)24-12)16(25)23-11-8-26-15(17(20,21)22)14(11)9-4-2-1-3-5-9/h1-8H,(H,23,25)
• InChIKey: NNUYLJQJRJGEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyridine-4-carboxamide
• Synonyms: N4-[4-phenyl-5-(trifluoromethyl)-3-thienyl]-2,6-dichloroisonicotinamide

Database IDs

• MDL Number: MFCD00113915
• PubChem SID: 162083077
• PubChem CID: 2781489

CALCULATED PROPERTIES

• Acid pKa: 8.008688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.93258
• LogD (pH = 7.4): 5.8435597
• Log P: 5.933857
• Molar Refractivity: 99.1666 cm^3
• Polarizability: 36.6791 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false