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

C29H37BrF3N3O4Si — CID 67403489

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 Name: 4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
• PubChem CID: 67403489
• Molecular Formula: C29H37BrF3N3O4Si
• Molecular Weight: 656.62 g/mol
• Exact Mass: 655.17
• IUPAC Name: 4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
• SMILES: CC(OCC1(c2ccccc2)CCN(C(=O)O)CC1)c1cc(C(F)(F)F)cc2c(Br)n(COCC[Si](C)(C)C)nc12
• InChI: 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)
• InChIKey: MJLTWEHDHQMYFF-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.62
LogP ≤ 5	7.92
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-[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).