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

C27H33F5N6O2 — CID 172509123

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

2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide (PubChem CID 172509123) has the molecular formula C27H33F5N6O2 and a molecular weight of 568.59 g/mol. Its IUPAC name is 2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide
• PubChem CID: 172509123
• Molecular Formula: C27H33F5N6O2
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.26
• IUPAC Name: 2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide
• SMILES: CC(C)n1c(C(N)=O)cnc1[C@H](c1nc2ccc([C@@H](C)NC(=O)CCC(F)(F)F)cc2[nH]1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C27H33F5N6O2/c1-14(2)38-20(23(33)40)13-34-25(38)22(16-6-9-26(28,29)10-7-16)24-36-18-5-4-17(12-19(18)37-24)15(3)35-21(39)8-11-27(30,31)32/h4-5,12-16,22H,6-11H2,1-3H3,(H2,33,40)(H,35,39)(H,36,37)/t15-,22+/m1/s1
• InChIKey: QWIUVRFSHKGFQQ-QRQCRPRQSA-N
• XLogP: 5.92
• TPSA: 118.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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]-3-propan-2-ylimidazole-4-carboxamide?

The IUPAC name of 2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide (CID 172509123) is 2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-3-propan-2-ylimidazole-4-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]-3-propan-2-ylimidazole-4-carboxamide?

The canonical SMILES for 2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide is CC(C)n1c(C(N)=O)cnc1[C@H](c1nc2ccc([C@@H](C)NC(=O)CCC(F)(F)F)cc2[nH]1)C1CCC(F)(F)CC1.

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

The InChIKey is QWIUVRFSHKGFQQ-QRQCRPRQSA-N. The full InChI is InChI=1S/C27H33F5N6O2/c1-14(2)38-20(23(33)40)13-34-25(38)22(16-6-9-26(28,29)10-7-16)24-36-18-5-4-17(12-19(18)37-24)15(3)35-21(39)8-11-27(30,31)32/h4-5,12-16,22H,6-11H2,1-3H3,(H2,33,40)(H,35,39)(H,36,37)/t15-,22+/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]-3-propan-2-ylimidazole-4-carboxamide?

2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide has a molecular weight of 568.59 g/mol, XLogP of 5.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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]-3-propan-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 172509123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).