2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid

C32H35F4NO2 — CID 71460061

IUPAC2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCCCC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C32H35F4NO2/c1-31(2,3)20-28(30(38)39)23-11-16-26(27(19-23)21-7-12-24(13-8-21)32(34,35)36)29(37-17-5-4-6-18-37)22-9-14-25(33)15-10-22/h7-16,19,28-29H,4-6,17-18,20H2,1-3H3,(H,38,39)
InChIKeyJYXFSDHTCRNPHC-UHFFFAOYSA-N
MW541.63 g/mol
LogP8.69
Rot. Bonds7

About 2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid

2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid (PubChem CID 71460061) has the molecular formula C32H35F4NO2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid
PubChem CID71460061
Molecular FormulaC32H35F4NO2
Molecular Weight541.63 g/mol
Exact Mass541.26
IUPAC Name2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCCCC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C32H35F4NO2/c1-31(2,3)20-28(30(38)39)23-11-16-26(27(19-23)21-7-12-24(13-8-21)32(34,35)36)29(37-17-5-4-6-18-37)22-9-14-25(33)15-10-22/h7-16,19,28-29H,4-6,17-18,20H2,1-3H3,(H,38,39)
InChIKeyJYXFSDHTCRNPHC-UHFFFAOYSA-N
XLogP8.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 97289132
(2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid
CID 91257890
2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid
CID 91161082
2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol
CID 22648340
2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
CID 87697057
1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4241880
(2R)-4,4,4-trifluoro-2-[4-(trifluoromethyl)phenyl]butanoic acid
CID 125455508
1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole
CID 1435418
1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3946600
1-[(3-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4010746
2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid
CID 87697048
2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanol
CID 54775908

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid (CID 71460061) is 2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCCCC2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid?
The InChIKey is JYXFSDHTCRNPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F4NO2/c1-31(2,3)20-28(30(38)39)23-11-16-26(27(19-23)21-7-12-24(13-8-21)32(34,35)36)29(37-17-5-4-6-18-37)22-9-14-25(33)15-10-22/h7-16,19,28-29H,4-6,17-18,20H2,1-3H3,(H,38,39).
What are the key properties of 2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid?
2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid has a molecular weight of 541.63 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 71460061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).