[(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate

C26H29F3N2O2 — CID 129230422

About [(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate

[(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate (PubChem CID 129230422) has the molecular formula C26H29F3N2O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is [(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate
• PubChem CID: 129230422
• Molecular Formula: C26H29F3N2O2
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.22
• IUPAC Name: [(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate
• SMILES: CC1CCC(C(C)C)[C@H](OC(=O)Cn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc32)C1
• InChI: InChI=1S/C26H29F3N2O2/c1-16(2)20-12-11-17(3)13-23(20)33-24(32)15-31-22-10-5-4-9-21(22)30-25(31)18-7-6-8-19(14-18)26(27,28)29/h4-10,14,16-17,20,23H,11-13,15H2,1-3H3/t17?,20?,23-/m1/s1
• InChIKey: ZSBKJAQHLYATHS-VBVCHWQCSA-N
• XLogP: 6.73
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate?

The IUPAC name of [(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate (CID 129230422) is [(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate.

What is the SMILES notation for [(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate?

The canonical SMILES for [(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate is CC1CCC(C(C)C)[C@H](OC(=O)Cn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc32)C1.

What is the InChIKey of [(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate?

The InChIKey is ZSBKJAQHLYATHS-VBVCHWQCSA-N. The full InChI is InChI=1S/C26H29F3N2O2/c1-16(2)20-12-11-17(3)13-23(20)33-24(32)15-31-22-10-5-4-9-21(22)30-25(31)18-7-6-8-19(14-18)26(27,28)29/h4-10,14,16-17,20,23H,11-13,15H2,1-3H3/t17?,20?,23-/m1/s1.

What are the key properties of [(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate?

[(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate has a molecular weight of 458.52 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 129230422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).