2-[2-methyl-4-[2-phenyl-3-(trifluoromethyl)anilino]piperidin-1-yl]acetic acid

C21H23F3N2O2 — CID 68770955

IUPAC2-[2-methyl-4-[2-phenyl-3-(trifluoromethyl)anilino]piperidin-1-yl]acetic acid
SMILESCC1CC(Nc2cccc(C(F)(F)F)c2-c2ccccc2)CCN1CC(=O)O
InChIInChI=1S/C21H23F3N2O2/c1-14-12-16(10-11-26(14)13-19(27)28)25-18-9-5-8-17(21(22,23)24)20(18)15-6-3-2-4-7-15/h2-9,14,16,25H,10-13H2,1H3,(H,27,28)
InChIKeyMSBOSJNTZWGKIW-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.72
Rot. Bonds5

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

2-[2-methyl-4-[2-phenyl-3-(trifluoromethyl)anilino]piperidin-1-yl]acetic acid (PubChem CID 68770955) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-phenyl-3-(trifluoromethyl)anilino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-phenyl-3-(trifluoromethyl)anilino]piperidin-1-yl]acetic acid
PubChem CID68770955
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name2-[2-methyl-4-[2-phenyl-3-(trifluoromethyl)anilino]piperidin-1-yl]acetic acid
SMILESCC1CC(Nc2cccc(C(F)(F)F)c2-c2ccccc2)CCN1CC(=O)O
InChIInChI=1S/C21H23F3N2O2/c1-14-12-16(10-11-26(14)13-19(27)28)25-18-9-5-8-17(21(22,23)24)20(18)15-6-3-2-4-7-15/h2-9,14,16,25H,10-13H2,1H3,(H,27,28)
InChIKeyMSBOSJNTZWGKIW-UHFFFAOYSA-N
XLogP4.72
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-methyl-4-[2-phenyl-3-(trifluoromethyl)anilino]piperidin-1-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-[2-methyl-4-[2-phenyl-3-(trifluoromethyl)anilino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-phenyl-3-(trifluoromethyl)anilino]piperidin-1-yl]acetic acid (CID 68770955) is 2-[2-methyl-4-[2-phenyl-3-(trifluoromethyl)anilino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-phenyl-3-(trifluoromethyl)anilino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-phenyl-3-(trifluoromethyl)anilino]piperidin-1-yl]acetic acid is CC1CC(Nc2cccc(C(F)(F)F)c2-c2ccccc2)CCN1CC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[2-phenyl-3-(trifluoromethyl)anilino]piperidin-1-yl]acetic acid?
The InChIKey is MSBOSJNTZWGKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-14-12-16(10-11-26(14)13-19(27)28)25-18-9-5-8-17(21(22,23)24)20(18)15-6-3-2-4-7-15/h2-9,14,16,25H,10-13H2,1H3,(H,27,28).
What are the key properties of 2-[2-methyl-4-[2-phenyl-3-(trifluoromethyl)anilino]piperidin-1-yl]acetic acid?
2-[2-methyl-4-[2-phenyl-3-(trifluoromethyl)anilino]piperidin-1-yl]acetic acid has a molecular weight of 392.42 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-phenyl-3-(trifluoromethyl)anilino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 68770955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).