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

• ChemBase ID: 174398
• Molecular Formular: C22H28F3N3O2SSi
• Molecular Mass: 483.6223296
• Monoisotopic Mass: 483.16235934
• SMILES: c1(ccc2c(c1)[nH]c(n2)SCc1c(c(ccn1)OCC(F)(F)F)C)O[Si](C)(C)C(C)(C)C
• Canonical SMILES: Cc1c(nccc1OCC(F)(F)F)CSc1nc2c([nH]1)cc(cc2)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C22H28F3N3O2SSi/c1-14-18(26-10-9-19(14)29-13-22(23,24)25)12-31-20-27-16-8-7-15(11-17(16)28-20)30-32(5,6)21(2,3)4/h7-11H,12-13H2,1-6H3,(H,27,28)
• InChIKey: XSUQJEQHDCQXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(tert-butyldimethylsilyl)oxy]-2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[(tert-butyldimethylsilyl)oxy]-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-(tert-butyldimethylsilyloxy)-1H-benzimidazole

Database IDs

• CAS Number: 1076198-62-3
• PubChem SID: 164230308
• PubChem CID: 45039920

CALCULATED PROPERTIES

• Acid pKa: 10.432281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5343475
• LogD (pH = 7.4): 6.2055025
• Log P: 6.2263
• Molar Refractivity: 118.0653 cm^3
• Polarizability: 48.175377 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid