2-[3-[1-(3,3-dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C31H39F6NO2 — CID 25269765

IUPAC2-[3-[1-(3,3-dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCC(C(F)(F)F)N(CCC(C)(C)C)C2)c1
InChIInChI=1S/C31H39F6NO2/c1-19(2)14-26(28(39)40)24-16-22(20-6-9-25(10-7-20)30(32,33)34)15-23(17-24)21-8-11-27(31(35,36)37)38(18-21)13-12-29(3,4)5/h6-7,9-10,15-17,19,21,26-27H,8,11-14,18H2,1-5H3,(H,39,40)
InChIKeyVKGQJXSZKQMGGF-UHFFFAOYSA-N
MW571.65 g/mol
LogP9.13
Rot. Bonds8

About 2-[3-[1-(3,3-dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-[1-(3,3-dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 25269765) has the molecular formula C31H39F6NO2 and a molecular weight of 571.65 g/mol. Its IUPAC name is 2-[3-[1-(3,3-dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[1-(3,3-dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID25269765
Molecular FormulaC31H39F6NO2
Molecular Weight571.65 g/mol
Exact Mass571.29
IUPAC Name2-[3-[1-(3,3-dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCC(C(F)(F)F)N(CCC(C)(C)C)C2)c1
InChIInChI=1S/C31H39F6NO2/c1-19(2)14-26(28(39)40)24-16-22(20-6-9-25(10-7-20)30(32,33)34)15-23(17-24)21-8-11-27(31(35,36)37)38(18-21)13-12-29(3,4)5/h6-7,9-10,15-17,19,21,26-27H,8,11-14,18H2,1-5H3,(H,39,40)
InChIKeyVKGQJXSZKQMGGF-UHFFFAOYSA-N
XLogP9.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-2-(4-(2-methyl-3-(piperidin-1-yl)propyl)phenyl)propanoic acid
CID 137949073
2-[(2S,3R)-4,4-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963621
2-[(2S,3R)-1-(2,8-dimethylnonan-5-yl)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963625
4-Methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25229643
4-Methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25266244
4-Methyl-2-{4'-trifluoromethyl-5-[6-trifluoromethyl-1-(4-trifluoromethyl-benzyl)-piperidin-2-yl]-biphenyl-3-yl}-pentanoic acid
CID 25268344
4-Methyl-2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25269062
3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanoic acid
CID 44233189
(alphaR)-alpha-Methyl-4'-(trifluoromethyl)-6-[(R)-alpha-(4-methylpiperidino)-4-fluorobenzyl]biphenyl-3-acetic acid
CID 53493001
2-[4-[3,3-Dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 54768039
2-[4-[4-Methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57390156
2-[4-[Cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400608

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(3,3-dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[1-(3,3-dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 25269765) is 2-[3-[1-(3,3-dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[1-(3,3-dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[1-(3,3-dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCC(C(F)(F)F)N(CCC(C)(C)C)C2)c1.
What is the InChIKey of 2-[3-[1-(3,3-dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is VKGQJXSZKQMGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F6NO2/c1-19(2)14-26(28(39)40)24-16-22(20-6-9-25(10-7-20)30(32,33)34)15-23(17-24)21-8-11-27(31(35,36)37)38(18-21)13-12-29(3,4)5/h6-7,9-10,15-17,19,21,26-27H,8,11-14,18H2,1-5H3,(H,39,40).
What are the key properties of 2-[3-[1-(3,3-dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-[1-(3,3-dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 571.65 g/mol, XLogP of 9.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(3,3-dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 25269765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).