N-{[4-(2-cyanophenyl)phenyl]methyl}-1-pentanamidocyclopentane-1-carboxamide

• ChemBase ID: 165232
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c1(ccccc1C#N)c1ccc(cc1)CNC(=O)C1(CCCC1)NC(=O)CCCC
• Canonical SMILES: CCCCC(=O)NC1(CCCC1)C(=O)NCc1ccc(cc1)c1ccccc1C#N
• InChI: InChI=1S/C25H29N3O2/c1-2-3-10-23(29)28-25(15-6-7-16-25)24(30)27-18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3,(H,27,30)(H,28,29)
• InChIKey: YRCWDKATYITJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-cyanophenyl)phenyl]methyl}-1-pentanamidocyclopentane-1-carboxamide
• IUPAC Traditional name: N-{[4-(2-cyanophenyl)phenyl]methyl}-1-pentanamidocyclopentane-1-carboxamide
• Synonyms: 1-[(2'-Cyano[1,1'-biphenyl]-4-yl)methylamino]-N-pentanoylcyclopentanecarboxamide; N-[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]-1-[(1-oxopentyl)amino]cyclopentanecarboxamide

Database IDs

• CAS Number: 141745-71-3
• PubChem SID: 162259365
• PubChem CID: 23655860

CALCULATED PROPERTIES

• Acid pKa: 12.7417145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4884195
• LogD (pH = 7.4): 4.4884195
• Log P: 4.4884214
• Molar Refractivity: 117.9184 cm^3
• Polarizability: 46.914757 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C988340

An impurity of Irbesartan (I751000).

REFERENCES

• Reddy, I.U. et al.: Anal.Chem. INd. J., 9, 320 (2010)