2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}(2H4)-1H-1,3-benzodiazole

• ChemBase ID: 174417
• Molecular Formular: C25H22F6N4O4S
• Molecular Mass: 588.5219992
• Monoisotopic Mass: 588.12659552
• SMILES: c1cccc2c1n(c(n2)S(=O)(=O)Cc1c(c(ccn1)OCC(F)(F)F)C)Cc1c(c(ccn1)OCC(F)(F)F)C
• Canonical SMILES: Cc1c(ccnc1Cn1c2ccccc2nc1S(=O)(=O)Cc1nccc(c1C)OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C25H22F6N4O4S/c1-15-18(32-9-7-21(15)38-13-24(26,27)28)11-35-20-6-4-3-5-17(20)34-23(35)40(36,37)12-19-16(2)22(8-10-33-19)39-14-25(29,30)31/h3-10H,11-14H2,1-2H3
• InChIKey: LXJWSKYRBBWSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}(^2H₄)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}(^2H₄)-1,3-benzodiazole
• Synonyms: 1-[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfonyl]]-1H-benzimidazole-d4; Lansoprazole Impurity; N-[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl Lansoprazole-d4 Sulfone

Database IDs

• PubChem SID: 164230327
• PubChem CID: 71750637

CALCULATED PROPERTIES

• Acid pKa: 14.953871
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.2392497
• LogD (pH = 7.4): 5.1915994
• Log P: 5.262544
• Molar Refractivity: 130.8691 cm^3
• Polarizability: 50.77595 Å^3
• Polar Surface Area: 96.2 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M331022

Labelled Lansoprazole (L175000) impurity.