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

C26H30F7N7O3 — CID 172509156

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

5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide (PubChem CID 172509156) has the molecular formula C26H30F7N7O3 and a molecular weight of 621.56 g/mol. Its IUPAC name is 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-[2-(difluoromethoxy)ethyl]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]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide
• PubChem CID: 172509156
• Molecular Formula: C26H30F7N7O3
• Molecular Weight: 621.56 g/mol
• Exact Mass: 621.23
• IUPAC Name: 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide
• SMILES: C[C@@H](NC(=O)CCC(F)(F)F)c1ccc2nc([C@H](c3nn(CCOC(F)F)nc3C(N)=O)C3CCC(F)(F)CC3)[nH]c2c1
• InChI: InChI=1S/C26H30F7N7O3/c1-13(35-18(41)6-9-26(31,32)33)15-2-3-16-17(12-15)37-23(36-16)19(14-4-7-25(29,30)8-5-14)20-21(22(34)42)39-40(38-20)10-11-43-24(27)28/h2-3,12-14,19,24H,4-11H2,1H3,(H2,34,42)(H,35,41)(H,36,37)/t13-,19+/m1/s1
• InChIKey: KTQPBPDQWPNKBK-YJYMSZOUSA-N
• XLogP: 4.97
• TPSA: 140.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.56
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-2-[2-(difluoromethoxy)ethyl]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]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide (CID 172509156) is 5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-[2-(difluoromethoxy)ethyl]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]-2-[2-(difluoromethoxy)ethyl]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]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide is C[C@@H](NC(=O)CCC(F)(F)F)c1ccc2nc([C@H](c3nn(CCOC(F)F)nc3C(N)=O)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]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide?

The InChIKey is KTQPBPDQWPNKBK-YJYMSZOUSA-N. The full InChI is InChI=1S/C26H30F7N7O3/c1-13(35-18(41)6-9-26(31,32)33)15-2-3-16-17(12-15)37-23(36-16)19(14-4-7-25(29,30)8-5-14)20-21(22(34)42)39-40(38-20)10-11-43-24(27)28/h2-3,12-14,19,24H,4-11H2,1H3,(H2,34,42)(H,35,41)(H,36,37)/t13-,19+/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]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide?

5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide has a molecular weight of 621.56 g/mol, XLogP of 4.97, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 172509156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).