6-(benzyloxy)-2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazole

• ChemBase ID: 174397
• Molecular Formular: C23H20F3N3O2S
• Molecular Mass: 459.4840096
• Monoisotopic Mass: 459.12283256
• SMILES: c1(ccc2c(c1)[nH]c(n2)SCc1c(c(ccn1)OCC(F)(F)F)C)OCc1ccccc1
• Canonical SMILES: Cc1c(nccc1OCC(F)(F)F)CSc1nc2c([nH]1)cc(cc2)OCc1ccccc1
• InChI: InChI=1S/C23H20F3N3O2S/c1-15-20(27-10-9-21(15)31-14-23(24,25)26)13-32-22-28-18-8-7-17(11-19(18)29-22)30-12-16-5-3-2-4-6-16/h2-11H,12-14H2,1H3,(H,28,29)
• InChIKey: CZUOFBHOTCVYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(benzyloxy)-2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-3H-1,3-benzodiazole
• Synonyms: 2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]thio]-5-benzyloxy-1H-benzimidazole

Database IDs

• CAS Number: 1076198-61-2
• PubChem SID: 164230307
• PubChem CID: 29984511

CALCULATED PROPERTIES

• Acid pKa: 10.350258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.062282
• LogD (pH = 7.4): 5.706072
• Log P: 5.726558
• Molar Refractivity: 117.3121 cm^3
• Polarizability: 45.598324 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid