[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate

C27H31F3N2O2S — CID 51672963

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate (PubChem CID 51672963) has the molecular formula C27H31F3N2O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate
• PubChem CID: 51672963
• Molecular Formula: C27H31F3N2O2S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.21
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1
• InChI: InChI=1S/C27H31F3N2O2S/c1-17(2)21-11-9-18(3)13-24(21)34-25(33)16-35-26-31-22-14-20(27(28,29)30)10-12-23(22)32(26)15-19-7-5-4-6-8-19/h4-8,10,12,14,17-18,21,24H,9,11,13,15-16H2,1-3H3/t18-,21+,24-/m1/s1
• InChIKey: QQUKVOMKKJATLU-UTSGNWPNSA-N
• XLogP: 7.20
• TPSA: 44.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate (CID 51672963) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate?

The InChIKey is QQUKVOMKKJATLU-UTSGNWPNSA-N. The full InChI is InChI=1S/C27H31F3N2O2S/c1-17(2)21-11-9-18(3)13-24(21)34-25(33)16-35-26-31-22-14-20(27(28,29)30)10-12-23(22)32(26)15-19-7-5-4-6-8-19/h4-8,10,12,14,17-18,21,24H,9,11,13,15-16H2,1-3H3/t18-,21+,24-/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate has a molecular weight of 504.62 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 51672963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).