2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid

C25H40F3NO2Si — CID 59201228

IUPAC2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid
SMILESCC(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/C25H40F3NO2Si/c1-18(2)6-9-21(12-14-25(26,27)28)29-15-13-19(17-24(30)31)16-23(29)20-7-10-22(11-8-20)32(3,4)5/h7-8,10-11,18-19,21,23H,6,9,12-17H2,1-5H3,(H,30,31)/t19-,21-,23+/m1/s1
InChIKeyBTXKERQIEITEKH-LSWJPFSZSA-N
MW471.68 g/mol
LogP6.61
Rot. Bonds10

About 2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid

2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid (PubChem CID 59201228) has the molecular formula C25H40F3NO2Si and a molecular weight of 471.68 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid
PubChem CID59201228
Molecular FormulaC25H40F3NO2Si
Molecular Weight471.68 g/mol
Exact Mass471.28
IUPAC Name2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid
SMILESCC(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/C25H40F3NO2Si/c1-18(2)6-9-21(12-14-25(26,27)28)29-15-13-19(17-24(30)31)16-23(29)20-7-10-22(11-8-20)32(3,4)5/h7-8,10-11,18-19,21,23H,6,9,12-17H2,1-5H3,(H,30,31)/t19-,21-,23+/m1/s1
InChIKeyBTXKERQIEITEKH-LSWJPFSZSA-N
XLogP6.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid (CID 59201228) is 2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid is CC(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-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid?
The InChIKey is BTXKERQIEITEKH-LSWJPFSZSA-N. The full InChI is InChI=1S/C25H40F3NO2Si/c1-18(2)6-9-21(12-14-25(26,27)28)29-15-13-19(17-24(30)31)16-23(29)20-7-10-22(11-8-20)32(3,4)5/h7-8,10-11,18-19,21,23H,6,9,12-17H2,1-5H3,(H,30,31)/t19-,21-,23+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid?
2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid has a molecular weight of 471.68 g/mol, XLogP of 6.61, 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-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 59201228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).