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

C24H27F5N6O2 — CID 172509375

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

1-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]pyrazole-3-carboxamide (PubChem CID 172509375) has the molecular formula C24H27F5N6O2 and a molecular weight of 526.51 g/mol. Its IUPAC name is 1-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]pyrazole-3-carboxamide
• PubChem CID: 172509375
• Molecular Formula: C24H27F5N6O2
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.21
• IUPAC Name: 1-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]pyrazole-3-carboxamide
• SMILES: C[C@@H](NC(=O)CCC(F)(F)F)c1ccc2nc([C@H](C3CCC(F)(F)CC3)n3ccc(C(N)=O)n3)[nH]c2c1
• InChI: InChI=1S/C24H27F5N6O2/c1-13(31-19(36)6-10-24(27,28)29)15-2-3-16-18(12-15)33-22(32-16)20(14-4-8-23(25,26)9-5-14)35-11-7-17(34-35)21(30)37/h2-3,7,11-14,20H,4-6,8-10H2,1H3,(H2,30,37)(H,31,36)(H,32,33)/t13-,20+/m1/s1
• InChIKey: INBKSJJDSQXIQF-XCLFUZPHSA-N
• XLogP: 4.79
• TPSA: 118.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]pyrazole-3-carboxamide (CID 172509375) is 1-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]pyrazole-3-carboxamide is C[C@@H](NC(=O)CCC(F)(F)F)c1ccc2nc([C@H](C3CCC(F)(F)CC3)n3ccc(C(N)=O)n3)[nH]c2c1.

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

The InChIKey is INBKSJJDSQXIQF-XCLFUZPHSA-N. The full InChI is InChI=1S/C24H27F5N6O2/c1-13(31-19(36)6-10-24(27,28)29)15-2-3-16-18(12-15)33-22(32-16)20(14-4-8-23(25,26)9-5-14)35-11-7-17(34-35)21(30)37/h2-3,7,11-14,20H,4-6,8-10H2,1H3,(H2,30,37)(H,31,36)(H,32,33)/t13-,20+/m1/s1.

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

1-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 526.51 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 172509375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).