2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

C29H26F7NO2 — CID 71461774

IUPAC2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H26F7NO2/c1-17(27(38)39)20-6-11-24(25(16-20)18-2-7-21(8-3-18)28(31,32)33)26(19-4-9-23(30)10-5-19)37-14-12-22(13-15-37)29(34,35)36/h2-11,16-17,22,26H,12-15H2,1H3,(H,38,39)
InChIKeyDAXUHCFVRMWEHX-UHFFFAOYSA-N
MW553.52 g/mol
LogP8.06
Rot. Bonds6

About 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 71461774) has the molecular formula C29H26F7NO2 and a molecular weight of 553.52 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID71461774
Molecular FormulaC29H26F7NO2
Molecular Weight553.52 g/mol
Exact Mass553.19
IUPAC Name2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H26F7NO2/c1-17(27(38)39)20-6-11-24(25(16-20)18-2-7-21(8-3-18)28(31,32)33)26(19-4-9-23(30)10-5-19)37-14-12-22(13-15-37)29(34,35)36/h2-11,16-17,22,26H,12-15H2,1H3,(H,38,39)
InChIKeyDAXUHCFVRMWEHX-UHFFFAOYSA-N
XLogP8.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.52
LogP ≤ 58.06
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
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
(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
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-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 71461774) is 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is DAXUHCFVRMWEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F7NO2/c1-17(27(38)39)20-6-11-24(25(16-20)18-2-7-21(8-3-18)28(31,32)33)26(19-4-9-23(30)10-5-19)37-14-12-22(13-15-37)29(34,35)36/h2-11,16-17,22,26H,12-15H2,1H3,(H,38,39).
What are the key properties of 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 553.52 g/mol, XLogP of 8.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 71461774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).