[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylcarbamic acid

C26H28ClF3N4O4 — CID 146011540

About [6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylcarbamic acid

[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylcarbamic acid (PubChem CID 146011540) has the molecular formula C26H28ClF3N4O4 and a molecular weight of 552.98 g/mol. Its IUPAC name is [6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylcarbamic acid
• PubChem CID: 146011540
• Molecular Formula: C26H28ClF3N4O4
• Molecular Weight: 552.98 g/mol
• Exact Mass: 552.18
• IUPAC Name: [6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylcarbamic acid
• SMILES: C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)N(C)C(=O)O)c(Cl)cc32)CC(C)(C)C1
• InChI: InChI=1S/C26H28ClF3N4O4/c1-14-9-16(13-25(2,3)12-14)34-21-11-19(27)18(22(35)33(4)24(36)37)10-20(21)32-23(34)31-15-5-7-17(8-6-15)38-26(28,29)30/h5-8,10-11,14,16H,9,12-13H2,1-4H3,(H,31,32)(H,36,37)/t14-,16+/m0/s1
• InChIKey: RZINNNPVGBOLQA-GOEBONIOSA-N
• XLogP: 7.47
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.98
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylcarbamic acid?

The IUPAC name of [6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylcarbamic acid (CID 146011540) is [6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylcarbamic acid.

What is the SMILES notation for [6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylcarbamic acid?

The canonical SMILES for [6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylcarbamic acid is C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)N(C)C(=O)O)c(Cl)cc32)CC(C)(C)C1.

What is the InChIKey of [6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylcarbamic acid?

The InChIKey is RZINNNPVGBOLQA-GOEBONIOSA-N. The full InChI is InChI=1S/C26H28ClF3N4O4/c1-14-9-16(13-25(2,3)12-14)34-21-11-19(27)18(22(35)33(4)24(36)37)10-20(21)32-23(34)31-15-5-7-17(8-6-15)38-26(28,29)30/h5-8,10-11,14,16H,9,12-13H2,1-4H3,(H,31,32)(H,36,37)/t14-,16+/m0/s1.

What are the key properties of [6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylcarbamic acid?

[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylcarbamic acid has a molecular weight of 552.98 g/mol, XLogP of 7.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylcarbamic acid is sourced from PubChem (CID 146011540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).