4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid

C29H37BrF3N3O4Si — CID 67403489

IUPAC4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESCC(OCC1(c2ccccc2)CCN(C(=O)O)CC1)c1cc(C(F)(F)F)cc2c(Br)n(COCC[Si](C)(C)C)nc12
InChIInChI=1S/C29H37BrF3N3O4Si/c1-20(40-18-28(21-8-6-5-7-9-21)10-12-35(13-11-28)27(37)38)23-16-22(29(31,32)33)17-24-25(23)34-36(26(24)30)19-39-14-15-41(2,3)4/h5-9,16-17,20H,10-15,18-19H2,1-4H3,(H,37,38)
InChIKeyMJLTWEHDHQMYFF-UHFFFAOYSA-N
MW656.62 g/mol
LogP7.92
Rot. Bonds10

About 4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid

4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 67403489) has the molecular formula C29H37BrF3N3O4Si and a molecular weight of 656.62 g/mol. Its IUPAC name is 4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
PubChem CID67403489
Molecular FormulaC29H37BrF3N3O4Si
Molecular Weight656.62 g/mol
Exact Mass655.17
IUPAC Name4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESCC(OCC1(c2ccccc2)CCN(C(=O)O)CC1)c1cc(C(F)(F)F)cc2c(Br)n(COCC[Si](C)(C)C)nc12
InChIInChI=1S/C29H37BrF3N3O4Si/c1-20(40-18-28(21-8-6-5-7-9-21)10-12-35(13-11-28)27(37)38)23-16-22(29(31,32)33)17-24-25(23)34-36(26(24)30)19-39-14-15-41(2,3)4/h5-9,16-17,20H,10-15,18-19H2,1-4H3,(H,37,38)
InChIKeyMJLTWEHDHQMYFF-UHFFFAOYSA-N
XLogP7.92
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.62
LogP ≤ 57.92
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-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-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-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid (CID 67403489) is 4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid is CC(OCC1(c2ccccc2)CCN(C(=O)O)CC1)c1cc(C(F)(F)F)cc2c(Br)n(COCC[Si](C)(C)C)nc12.
What is the InChIKey of 4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is MJLTWEHDHQMYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrF3N3O4Si/c1-20(40-18-28(21-8-6-5-7-9-21)10-12-35(13-11-28)27(37)38)23-16-22(29(31,32)33)17-24-25(23)34-36(26(24)30)19-39-14-15-41(2,3)4/h5-9,16-17,20H,10-15,18-19H2,1-4H3,(H,37,38).
What are the key properties of 4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 656.62 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67403489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).