N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide

C35H32F3N7OS — CID 90909279

About N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide

N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 90909279) has the molecular formula C35H32F3N7OS and a molecular weight of 655.75 g/mol. Its IUPAC name is N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide
• PubChem CID: 90909279
• Molecular Formula: C35H32F3N7OS
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.23
• IUPAC Name: N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide
• SMILES: CCCc1nc2c(C(F)(F)F)cc(C(=O)NC(CS)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C35H32F3N7OS/c1-2-8-31-40-32-29(35(36,37)38)18-25(34(46)39-26(21-47)17-22-9-4-3-5-10-22)19-30(32)45(31)20-23-13-15-24(16-14-23)27-11-6-7-12-28(27)33-41-43-44-42-33/h3-7,9-16,18-19,26,47H,2,8,17,20-21H2,1H3,(H,39,46)(H,41,42,43,44)
• InChIKey: JRJLXRMKSZMTOS-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 101.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide?

The IUPAC name of N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide (CID 90909279) is N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide is CCCc1nc2c(C(F)(F)F)cc(C(=O)NC(CS)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide?

The InChIKey is JRJLXRMKSZMTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N7OS/c1-2-8-31-40-32-29(35(36,37)38)18-25(34(46)39-26(21-47)17-22-9-4-3-5-10-22)19-30(32)45(31)20-23-13-15-24(16-14-23)27-11-6-7-12-28(27)33-41-43-44-42-33/h3-7,9-16,18-19,26,47H,2,8,17,20-21H2,1H3,(H,39,46)(H,41,42,43,44).

What are the key properties of N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide?

N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 655.75 g/mol, XLogP of 7.17, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90909279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).