2-(4-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzamide

• ChemBase ID: 178123
• Molecular Formular: C33H31N5O
• Molecular Mass: 513.63214
• Monoisotopic Mass: 513.25286064
• SMILES: c1cccc2c1nc(n2C)c1cc2c(c(c1)C)nc(n2Cc1ccc(cc1)c1ccccc1C(=O)N)CCC
• Canonical SMILES: CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)N)cc(cc2C)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C33H31N5O/c1-4-9-30-36-31-21(2)18-24(33-35-27-12-7-8-13-28(27)37(33)3)19-29(31)38(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)32(34)39/h5-8,10-19H,4,9,20H2,1-3H3,(H2,34,39)
• InChIKey: YAIWQMXHIQDCFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzamide
• IUPAC Traditional name: 2-(4-{[4-methyl-6-(1-methyl-1,3-benzodiazol-2-yl)-2-propyl-1,3-benzodiazol-1-yl]methyl}phenyl)benzamide
• Synonyms: 4'-[(1,4'-Dimethyl-2'-propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl][1,1'-biphenyl]-2-carboxamide; Telmisartan Amide

Database IDs

• CAS Number: 915124-86-6
• PubChem SID: 164234033
• PubChem CID: 11978018

CALCULATED PROPERTIES

• Acid pKa: 15.051108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.309687
• LogD (pH = 7.4): 7.0000834
• Log P: 7.021814
• Molar Refractivity: 166.311 cm^3
• Polarizability: 63.54773 Å^3
• Polar Surface Area: 78.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T017020

An amide impurity of Temisartan (D294250).

REFERENCES

• Xu, G. et al.: Zhong. Yiyao Gong. Zaz., 40, 714 (2009)