2-chloro-N-[5-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide

• ChemBase ID: 96400
• Molecular Formular: C16H9ClF3N3OS
• Molecular Mass: 383.7753696
• Monoisotopic Mass: 383.01069526
• SMILES: n1c(NC(=O)c2cccnc2Cl)sc(c1C(F)(F)F)c1ccccc1
• Canonical SMILES: O=C(c1cccnc1Cl)Nc1sc(c(n1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C16H9ClF3N3OS/c17-13-10(7-4-8-21-13)14(24)23-15-22-12(16(18,19)20)11(25-15)9-5-2-1-3-6-9/h1-8H,(H,22,23,24)
• InChIKey: HAFDJXYTOJPQEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[5-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-[5-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
• Synonyms: N3-[5-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-chloronicotinamide

Database IDs

• MDL Number: MFCD00832749
• PubChem SID: 162083049
• PubChem CID: 2781447

CALCULATED PROPERTIES

• Acid pKa: 8.589262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.922016
• LogD (pH = 7.4): 4.896533
• Log P: 4.9223533
• Molar Refractivity: 90.5044 cm^3
• Polarizability: 33.878242 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true