2-{[(5-formyl-2-methoxyphenyl)methyl]sulfanyl}-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 25869
• Molecular Formular: C22H15F3N2O2S
• Molecular Mass: 428.4269096
• Monoisotopic Mass: 428.08063339
• SMILES: c1(c(nc(C(F)(F)F)cc1c1ccccc1)SCc1c(ccc(c1)C=O)OC)C#N
• Canonical SMILES: O=Cc1ccc(c(c1)CSc1nc(cc(c1C#N)c1ccccc1)C(F)(F)F)OC
• InChI: InChI=1S/C22H15F3N2O2S/c1-29-19-8-7-14(12-28)9-16(19)13-30-21-18(11-26)17(15-5-3-2-4-6-15)10-20(27-21)22(23,24)25/h2-10,12H,13H2,1H3
• InChIKey: KPOVJOZPYQLCMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-formyl-2-methoxyphenyl)methyl]sulfanyl}-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{[(5-formyl-2-methoxyphenyl)methyl]sulfanyl}-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-[(5-Formyl-2-methoxybenzyl)thio]-4-phenyl-6-(trifluoromethyl)nicotinonitrile

Database IDs

• MDL Number: MFCD02253739
• PubChem SID: 160989176
• PubChem CID: 1748424

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.9207945
• LogD (pH = 7.4): 5.9207945
• Log P: 5.9207945
• Molar Refractivity: 111.142 cm^3
• Polarizability: 42.072456 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false