2-[(2S,4R)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid

C25H42F3NO2Si2 — CID 59274658

IUPAC2-[(2S,4R)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid
SMILESC[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc([Si](C)(C)C)cc1
InChIInChI=1S/C25H42F3NO2Si2/c1-32(2,3)16-13-21(11-14-25(26,27)28)29-15-12-19(18-24(30)31)17-23(29)20-7-9-22(10-8-20)33(4,5)6/h7-10,19,21,23H,11-18H2,1-6H3,(H,30,31)/t19-,21+,23+/m1/s1
InChIKeyYTZQOKDHKMWXKG-NWSQWKLXSA-N
MW501.78 g/mol
LogP6.90
Rot. Bonds10

About 2-[(2S,4R)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid

2-[(2S,4R)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid (PubChem CID 59274658) has the molecular formula C25H42F3NO2Si2 and a molecular weight of 501.78 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid
PubChem CID59274658
Molecular FormulaC25H42F3NO2Si2
Molecular Weight501.78 g/mol
Exact Mass501.27
IUPAC Name2-[(2S,4R)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid
SMILESC[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc([Si](C)(C)C)cc1
InChIInChI=1S/C25H42F3NO2Si2/c1-32(2,3)16-13-21(11-14-25(26,27)28)29-15-12-19(18-24(30)31)17-23(29)20-7-9-22(10-8-20)33(4,5)6/h7-10,19,21,23H,11-18H2,1-6H3,(H,30,31)/t19-,21+,23+/m1/s1
InChIKeyYTZQOKDHKMWXKG-NWSQWKLXSA-N
XLogP6.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.78
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2S,4R)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)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)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid (CID 59274658) is 2-[(2S,4R)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid is C[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc([Si](C)(C)C)cc1.
What is the InChIKey of 2-[(2S,4R)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid?
The InChIKey is YTZQOKDHKMWXKG-NWSQWKLXSA-N. The full InChI is InChI=1S/C25H42F3NO2Si2/c1-32(2,3)16-13-21(11-14-25(26,27)28)29-15-12-19(18-24(30)31)17-23(29)20-7-9-22(10-8-20)33(4,5)6/h7-10,19,21,23H,11-18H2,1-6H3,(H,30,31)/t19-,21+,23+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid?
2-[(2S,4R)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid has a molecular weight of 501.78 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 59274658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).