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

C25H31F5N4O2 — CID 172509404

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

2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 172509404) has the molecular formula C25H31F5N4O2 and a molecular weight of 514.54 g/mol. Its IUPAC name is 2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
• PubChem CID: 172509404
• Molecular Formula: C25H31F5N4O2
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.24
• IUPAC Name: 2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
• SMILES: C[C@@H](NC(=O)CCC(F)(F)F)c1ccc2nc([C@@H](C3CCC(F)(F)CC3)C3CC3(C)C(N)=O)[nH]c2c1
• InChI: InChI=1S/C25H31F5N4O2/c1-13(32-19(35)7-10-25(28,29)30)15-3-4-17-18(11-15)34-21(33-17)20(16-12-23(16,2)22(31)36)14-5-8-24(26,27)9-6-14/h3-4,11,13-14,16,20H,5-10,12H2,1-2H3,(H2,31,36)(H,32,35)(H,33,34)/t13-,16?,20+,23?/m1/s1
• InChIKey: CZVSMBHKBKMGQB-IAYXXGRJSA-N
• XLogP: 5.50
• TPSA: 100.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide (CID 172509404) is 2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide.

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

The canonical SMILES for 2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide is C[C@@H](NC(=O)CCC(F)(F)F)c1ccc2nc([C@@H](C3CCC(F)(F)CC3)C3CC3(C)C(N)=O)[nH]c2c1.

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

The InChIKey is CZVSMBHKBKMGQB-IAYXXGRJSA-N. The full InChI is InChI=1S/C25H31F5N4O2/c1-13(32-19(35)7-10-25(28,29)30)15-3-4-17-18(11-15)34-21(33-17)20(16-12-23(16,2)22(31)36)14-5-8-24(26,27)9-6-14/h3-4,11,13-14,16,20H,5-10,12H2,1-2H3,(H2,31,36)(H,32,35)(H,33,34)/t13-,16?,20+,23?/m1/s1.

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

2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 172509404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).