2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

C31H33F4NO2 — CID 71454632

IUPAC2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCC(C)CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C31H33F4NO2/c1-3-4-26(30(37)38)23-9-14-27(28(19-23)21-5-10-24(11-6-21)31(33,34)35)29(22-7-12-25(32)13-8-22)36-17-15-20(2)16-18-36/h5-14,19-20,26,29H,3-4,15-18H2,1-2H3,(H,37,38)
InChIKeyATAFFYSKKWUXHS-UHFFFAOYSA-N
MW527.60 g/mol
LogP8.30
Rot. Bonds8

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

2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 71454632) has the molecular formula C31H33F4NO2 and a molecular weight of 527.60 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID71454632
Molecular FormulaC31H33F4NO2
Molecular Weight527.60 g/mol
Exact Mass527.24
IUPAC Name2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCC(C)CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C31H33F4NO2/c1-3-4-26(30(37)38)23-9-14-27(28(19-23)21-5-10-24(11-6-21)31(33,34)35)29(22-7-12-25(32)13-8-22)36-17-15-20(2)16-18-36/h5-14,19-20,26,29H,3-4,15-18H2,1-2H3,(H,37,38)
InChIKeyATAFFYSKKWUXHS-UHFFFAOYSA-N
XLogP8.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 71454632) is 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CCCC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCC(C)CC2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is ATAFFYSKKWUXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4NO2/c1-3-4-26(30(37)38)23-9-14-27(28(19-23)21-5-10-24(11-6-21)31(33,34)35)29(22-7-12-25(32)13-8-22)36-17-15-20(2)16-18-36/h5-14,19-20,26,29H,3-4,15-18H2,1-2H3,(H,37,38).
What are the key properties of 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 527.60 g/mol, XLogP of 8.30, 8 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-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 71454632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).