4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid

C28H36F3N3O4Si — CID 67403427

About 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid

4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid (PubChem CID 67403427) has the molecular formula C28H36F3N3O4Si and a molecular weight of 563.69 g/mol. Its IUPAC name is 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid
• PubChem CID: 67403427
• Molecular Formula: C28H36F3N3O4Si
• Molecular Weight: 563.69 g/mol
• Exact Mass: 563.24
• IUPAC Name: 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid
• SMILES: C[Si](C)(C)CCOCn1cnc2c(COCC3(c4ccccc4)CCN(C(=O)O)CC3)cc(C(F)(F)F)cc21
• InChI: InChI=1S/C28H36F3N3O4Si/c1-39(2,3)14-13-37-20-34-19-32-25-21(15-23(16-24(25)34)28(29,30)31)17-38-18-27(22-7-5-4-6-8-22)9-11-33(12-10-27)26(35)36/h4-8,15-16,19H,9-14,17-18,20H2,1-3H3,(H,35,36)
• InChIKey: JTEAIOHZYOVJNO-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.69
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid (CID 67403427) is 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid is C[Si](C)(C)CCOCn1cnc2c(COCC3(c4ccccc4)CCN(C(=O)O)CC3)cc(C(F)(F)F)cc21.

What is the InChIKey of 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid?

The InChIKey is JTEAIOHZYOVJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O4Si/c1-39(2,3)14-13-37-20-34-19-32-25-21(15-23(16-24(25)34)28(29,30)31)17-38-18-27(22-7-5-4-6-8-22)9-11-33(12-10-27)26(35)36/h4-8,15-16,19H,9-14,17-18,20H2,1-3H3,(H,35,36).

What are the key properties of 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid?

4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid has a molecular weight of 563.69 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67403427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).