5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide

C28H30F9N7O2 — CID 172509370

About 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide

5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide (PubChem CID 172509370) has the molecular formula C28H30F9N7O2 and a molecular weight of 667.58 g/mol. Its IUPAC name is 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide
• PubChem CID: 172509370
• Molecular Formula: C28H30F9N7O2
• Molecular Weight: 667.58 g/mol
• Exact Mass: 667.23
• IUPAC Name: 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide
• SMILES: C[C@@H](NC(=O)CCC(F)(F)F)c1ccc2nc([C@H](c3c(C(N)=O)nnn3CC3CC(F)(F)C3(F)F)C3CCC(F)(F)CC3)[nH]c2c1
• InChI: InChI=1S/C28H30F9N7O2/c1-13(39-19(45)6-9-27(33,34)35)15-2-3-17-18(10-15)41-24(40-17)20(14-4-7-25(29,30)8-5-14)22-21(23(38)46)42-43-44(22)12-16-11-26(31,32)28(16,36)37/h2-3,10,13-14,16,20H,4-9,11-12H2,1H3,(H2,38,46)(H,39,45)(H,40,41)/t13-,16?,20+/m1/s1
• InChIKey: MRUVOMYTJAXRPX-HTGKRYGSSA-N
• XLogP: 6.02
• TPSA: 131.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.58
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide?

The IUPAC name of 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide (CID 172509370) is 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide?

The canonical SMILES for 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide is C[C@@H](NC(=O)CCC(F)(F)F)c1ccc2nc([C@H](c3c(C(N)=O)nnn3CC3CC(F)(F)C3(F)F)C3CCC(F)(F)CC3)[nH]c2c1.

What is the InChIKey of 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide?

The InChIKey is MRUVOMYTJAXRPX-HTGKRYGSSA-N. The full InChI is InChI=1S/C28H30F9N7O2/c1-13(39-19(45)6-9-27(33,34)35)15-2-3-17-18(10-15)41-24(40-17)20(14-4-7-25(29,30)8-5-14)22-21(23(38)46)42-43-44(22)12-16-11-26(31,32)28(16,36)37/h2-3,10,13-14,16,20H,4-9,11-12H2,1H3,(H2,38,46)(H,39,45)(H,40,41)/t13-,16?,20+/m1/s1.

What are the key properties of 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide?

5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide has a molecular weight of 667.58 g/mol, XLogP of 6.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 172509370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).