2-[1-(4-methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C26H32F3NO2 — CID 11525164

IUPAC2-[1-(4-methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CCC(c1ccccc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H32F3NO2/c1-18(2)8-13-23(20-6-4-3-5-7-20)30-15-14-19(17-25(31)32)16-24(30)21-9-11-22(12-10-21)26(27,28)29/h3-7,9-12,18-19,23-24H,8,13-17H2,1-2H3,(H,31,32)
InChIKeyGEXSOKLAZSEZRH-UHFFFAOYSA-N
MW447.54 g/mol
LogP7.11
Rot. Bonds8

About 2-[1-(4-methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[1-(4-methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 11525164) has the molecular formula C26H32F3NO2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[1-(4-methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID11525164
Molecular FormulaC26H32F3NO2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name2-[1-(4-methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CCC(c1ccccc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H32F3NO2/c1-18(2)8-13-23(20-6-4-3-5-7-20)30-15-14-19(17-25(31)32)16-24(30)21-9-11-22(12-10-21)26(27,28)29/h3-7,9-12,18-19,23-24H,8,13-17H2,1-2H3,(H,31,32)
InChIKeyGEXSOKLAZSEZRH-UHFFFAOYSA-N
XLogP7.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
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
4-Methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25229643
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
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
2-[4-[2-Cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400609

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 11525164) is 2-[1-(4-methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)CCC(c1ccccc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-(4-methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is GEXSOKLAZSEZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO2/c1-18(2)8-13-23(20-6-4-3-5-7-20)30-15-14-19(17-25(31)32)16-24(30)21-9-11-22(12-10-21)26(27,28)29/h3-7,9-12,18-19,23-24H,8,13-17H2,1-2H3,(H,31,32).
What are the key properties of 2-[1-(4-methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[1-(4-methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 447.54 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11525164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).