2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid

C27H44F3NO2Si — CID 24964983

IUPAC2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid
SMILESCC(C)c1ccc([C@@H]2C[C@H](CC(=O)O)CCN2[C@H](CCCCC(F)(F)F)CC[Si](C)(C)C)cc1
InChIInChI=1S/C27H44F3NO2Si/c1-20(2)22-9-11-23(12-10-22)25-18-21(19-26(32)33)13-16-31(25)24(14-17-34(3,4)5)8-6-7-15-27(28,29)30/h9-12,20-21,24-25H,6-8,13-19H2,1-5H3,(H,32,33)/t21-,24-,25+/m1/s1
InChIKeyWVAFGPDIHGABRW-SDUSCBPUSA-N
MW499.73 g/mol
LogP8.26
Rot. Bonds12

About 2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid

2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid (PubChem CID 24964983) has the molecular formula C27H44F3NO2Si and a molecular weight of 499.73 g/mol. Its IUPAC name is 2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid
PubChem CID24964983
Molecular FormulaC27H44F3NO2Si
Molecular Weight499.73 g/mol
Exact Mass499.31
IUPAC Name2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid
SMILESCC(C)c1ccc([C@@H]2C[C@H](CC(=O)O)CCN2[C@H](CCCCC(F)(F)F)CC[Si](C)(C)C)cc1
InChIInChI=1S/C27H44F3NO2Si/c1-20(2)22-9-11-23(12-10-22)25-18-21(19-26(32)33)13-16-31(25)24(14-17-34(3,4)5)8-6-7-15-27(28,29)30/h9-12,20-21,24-25H,6-8,13-19H2,1-5H3,(H,32,33)/t21-,24-,25+/m1/s1
InChIKeyWVAFGPDIHGABRW-SDUSCBPUSA-N
XLogP8.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.73
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic 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 2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid (CID 24964983) is 2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid is CC(C)c1ccc([C@@H]2C[C@H](CC(=O)O)CCN2[C@H](CCCCC(F)(F)F)CC[Si](C)(C)C)cc1.
What is the InChIKey of 2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid?
The InChIKey is WVAFGPDIHGABRW-SDUSCBPUSA-N. The full InChI is InChI=1S/C27H44F3NO2Si/c1-20(2)22-9-11-23(12-10-22)25-18-21(19-26(32)33)13-16-31(25)24(14-17-34(3,4)5)8-6-7-15-27(28,29)30/h9-12,20-21,24-25H,6-8,13-19H2,1-5H3,(H,32,33)/t21-,24-,25+/m1/s1.
What are the key properties of 2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid?
2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid has a molecular weight of 499.73 g/mol, XLogP of 8.26, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 24964983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).