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

C23H26F5N7O2 — CID 172509377

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

3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide (PubChem CID 172509377) has the molecular formula C23H26F5N7O2 and a molecular weight of 527.50 g/mol. Its IUPAC name is 3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide
• PubChem CID: 172509377
• Molecular Formula: C23H26F5N7O2
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.21
• IUPAC Name: 3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide
• SMILES: C[C@@H](NC(=O)CCC(F)(F)F)c1ccc2nc([C@H](C3CCC(F)(F)CC3)n3nncc3C(N)=O)[nH]c2c1
• InChI: InChI=1S/C23H26F5N7O2/c1-12(31-18(36)6-9-23(26,27)28)14-2-3-15-16(10-14)33-21(32-15)19(13-4-7-22(24,25)8-5-13)35-17(20(29)37)11-30-34-35/h2-3,10-13,19H,4-9H2,1H3,(H2,29,37)(H,31,36)(H,32,33)/t12-,19+/m1/s1
• InChIKey: GLODNDVCPFMBKL-BLVKFPJESA-N
• XLogP: 4.19
• TPSA: 131.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide (CID 172509377) is 3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide.

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

The canonical SMILES for 3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide is C[C@@H](NC(=O)CCC(F)(F)F)c1ccc2nc([C@H](C3CCC(F)(F)CC3)n3nncc3C(N)=O)[nH]c2c1.

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

The InChIKey is GLODNDVCPFMBKL-BLVKFPJESA-N. The full InChI is InChI=1S/C23H26F5N7O2/c1-12(31-18(36)6-9-23(26,27)28)14-2-3-15-16(10-14)33-21(32-15)19(13-4-7-22(24,25)8-5-13)35-17(20(29)37)11-30-34-35/h2-3,10-13,19H,4-9H2,1H3,(H2,29,37)(H,31,36)(H,32,33)/t12-,19+/m1/s1.

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

3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 527.50 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 172509377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).