1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid

C21H23F2NO2 — CID 3280771

IUPAC1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cc(C)cc(C(c2ccc(F)cc2F)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C21H23F2NO2/c1-13-8-14(2)10-16(9-13)20(18-6-5-17(22)11-19(18)23)24-7-3-4-15(12-24)21(25)26/h5-6,8-11,15,20H,3-4,7,12H2,1-2H3,(H,25,26)
InChIKeyPNKXVSJTOOYAJA-UHFFFAOYSA-N
MW359.42 g/mol
LogP4.47
Rot. Bonds4

About 1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid

1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3280771) has the molecular formula C21H23F2NO2 and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3280771
Molecular FormulaC21H23F2NO2
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cc(C)cc(C(c2ccc(F)cc2F)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C21H23F2NO2/c1-13-8-14(2)10-16(9-13)20(18-6-5-17(22)11-19(18)23)24-7-3-4-15(12-24)21(25)26/h5-6,8-11,15,20H,3-4,7,12H2,1-2H3,(H,25,26)
InChIKeyPNKXVSJTOOYAJA-UHFFFAOYSA-N
XLogP4.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic 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 1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid (CID 3280771) is 1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid is Cc1cc(C)cc(C(c2ccc(F)cc2F)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is PNKXVSJTOOYAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO2/c1-13-8-14(2)10-16(9-13)20(18-6-5-17(22)11-19(18)23)24-7-3-4-15(12-24)21(25)26/h5-6,8-11,15,20H,3-4,7,12H2,1-2H3,(H,25,26).
What are the key properties of 1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid?
1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 359.42 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-(3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3280771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).