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

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