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

C25H40F3NO2Si — CID 68705455

IUPAC2-[1-(1,1,1-trifluoro-7-methyloctan-4-yl)-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid
SMILESCC(C)CCC(CCC(F)(F)F)N1CCC(CC(=O)O)CC1c1ccc([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)
InChIKeyBTXKERQIEITEKH-UHFFFAOYSA-N
MW471.68 g/mol
LogP6.61
Rot. Bonds10

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

2-[1-(1,1,1-trifluoro-7-methyloctan-4-yl)-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid (PubChem CID 68705455) has the molecular formula C25H40F3NO2Si and a molecular weight of 471.68 g/mol. Its IUPAC name is 2-[1-(1,1,1-trifluoro-7-methyloctan-4-yl)-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,1,1-trifluoro-7-methyloctan-4-yl)-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid
PubChem CID68705455
Molecular FormulaC25H40F3NO2Si
Molecular Weight471.68 g/mol
Exact Mass471.28
IUPAC Name2-[1-(1,1,1-trifluoro-7-methyloctan-4-yl)-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid
SMILESCC(C)CCC(CCC(F)(F)F)N1CCC(CC(=O)O)CC1c1ccc([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)
InChIKeyBTXKERQIEITEKH-UHFFFAOYSA-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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Related Compounds

2-[(2S,3R)-1-(2,8-dimethylnonan-5-yl)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963625
2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 24964342
2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid
CID 24964343
{(2R,4S)-1-[(1R)-4,4-dimethyl-1-(3,3,3-trifluoropropyl)pentyl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl}acetic acid
CID 24964696
2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201219
2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid
CID 46225361
2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 71458821
2-[(2S,4R)-1-[(1S)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 71462341
Methyl 2-exo-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate
CID 91800925
1-(Cyclopentanecarbonyl)-6-(4-fluoro-3-methylphenyl)piperidine-3-carboxylic acid
CID 46067458
2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 46225338
2-Trimethylsilylethyl 2-[2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 123975899

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1,1-trifluoro-7-methyloctan-4-yl)-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(1,1,1-trifluoro-7-methyloctan-4-yl)-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid (CID 68705455) is 2-[1-(1,1,1-trifluoro-7-methyloctan-4-yl)-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(1,1,1-trifluoro-7-methyloctan-4-yl)-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(1,1,1-trifluoro-7-methyloctan-4-yl)-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid is CC(C)CCC(CCC(F)(F)F)N1CCC(CC(=O)O)CC1c1ccc([Si](C)(C)C)cc1.
What is the InChIKey of 2-[1-(1,1,1-trifluoro-7-methyloctan-4-yl)-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid?
The InChIKey is BTXKERQIEITEKH-UHFFFAOYSA-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).
What are the key properties of 2-[1-(1,1,1-trifluoro-7-methyloctan-4-yl)-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid?
2-[1-(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-[1-(1,1,1-trifluoro-7-methyloctan-4-yl)-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 68705455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).