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

C27H46F3NO2Si2 — CID 24965333

IUPAC2-[(2S,4R)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid
SMILESC[Si](C)(C)CC[C@@H](CCCCC(F)(F)F)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc([Si](C)(C)C)cc1
InChIInChI=1S/C27H46F3NO2Si2/c1-34(2,3)18-15-23(9-7-8-16-27(28,29)30)31-17-14-21(20-26(32)33)19-25(31)22-10-12-24(13-11-22)35(4,5)6/h10-13,21,23,25H,7-9,14-20H2,1-6H3,(H,32,33)/t21-,23-,25+/m1/s1
InChIKeyZXVDWGPBXCZQMR-PFATUAPWSA-N
MW529.84 g/mol
LogP7.68
Rot. Bonds12

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

2-[(2S,4R)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid (PubChem CID 24965333) has the molecular formula C27H46F3NO2Si2 and a molecular weight of 529.84 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid
PubChem CID24965333
Molecular FormulaC27H46F3NO2Si2
Molecular Weight529.84 g/mol
Exact Mass529.30
IUPAC Name2-[(2S,4R)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid
SMILESC[Si](C)(C)CC[C@@H](CCCCC(F)(F)F)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc([Si](C)(C)C)cc1
InChIInChI=1S/C27H46F3NO2Si2/c1-34(2,3)18-15-23(9-7-8-16-27(28,29)30)31-17-14-21(20-26(32)33)19-25(31)22-10-12-24(13-11-22)35(4,5)6/h10-13,21,23,25H,7-9,14-20H2,1-6H3,(H,32,33)/t21-,23-,25+/m1/s1
InChIKeyZXVDWGPBXCZQMR-PFATUAPWSA-N
XLogP7.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.84
LogP ≤ 57.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid (CID 24965333) is 2-[(2S,4R)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid is C[Si](C)(C)CC[C@@H](CCCCC(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-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid?
The InChIKey is ZXVDWGPBXCZQMR-PFATUAPWSA-N. The full InChI is InChI=1S/C27H46F3NO2Si2/c1-34(2,3)18-15-23(9-7-8-16-27(28,29)30)31-17-14-21(20-26(32)33)19-25(31)22-10-12-24(13-11-22)35(4,5)6/h10-13,21,23,25H,7-9,14-20H2,1-6H3,(H,32,33)/t21-,23-,25+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid?
2-[(2S,4R)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid has a molecular weight of 529.84 g/mol, XLogP of 7.68, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 24965333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).