4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid

C28H38BrN3O4Si — CID 67402856

IUPAC4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESCC(OCC1(c2ccccc2)CCN(C(=O)O)CC1)c1cc(Br)cc2c1ncn2COCC[Si](C)(C)C
InChIInChI=1S/C28H38BrN3O4Si/c1-21(36-18-28(22-8-6-5-7-9-22)10-12-31(13-11-28)27(33)34)24-16-23(29)17-25-26(24)30-19-32(25)20-35-14-15-37(2,3)4/h5-9,16-17,19,21H,10-15,18,20H2,1-4H3,(H,33,34)
InChIKeyXSTQWLJRKPENJT-UHFFFAOYSA-N
MW588.62 g/mol
LogP6.90
Rot. Bonds10

About 4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid

4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 67402856) has the molecular formula C28H38BrN3O4Si and a molecular weight of 588.62 g/mol. Its IUPAC name is 4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
PubChem CID67402856
Molecular FormulaC28H38BrN3O4Si
Molecular Weight588.62 g/mol
Exact Mass587.18
IUPAC Name4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESCC(OCC1(c2ccccc2)CCN(C(=O)O)CC1)c1cc(Br)cc2c1ncn2COCC[Si](C)(C)C
InChIInChI=1S/C28H38BrN3O4Si/c1-21(36-18-28(22-8-6-5-7-9-22)10-12-31(13-11-28)27(33)34)24-16-23(29)17-25-26(24)30-19-32(25)20-35-14-15-37(2,3)4/h5-9,16-17,19,21H,10-15,18,20H2,1-4H3,(H,33,34)
InChIKeyXSTQWLJRKPENJT-UHFFFAOYSA-N
XLogP6.90
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid (CID 67402856) is 4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid is CC(OCC1(c2ccccc2)CCN(C(=O)O)CC1)c1cc(Br)cc2c1ncn2COCC[Si](C)(C)C.
What is the InChIKey of 4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is XSTQWLJRKPENJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrN3O4Si/c1-21(36-18-28(22-8-6-5-7-9-22)10-12-31(13-11-28)27(33)34)24-16-23(29)17-25-26(24)30-19-32(25)20-35-14-15-37(2,3)4/h5-9,16-17,19,21H,10-15,18,20H2,1-4H3,(H,33,34).
What are the key properties of 4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 588.62 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67402856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).