4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid

C24H22BrFN2O6S — CID 67415543

IUPAC4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2ccc(OC3(Br)CCN(C(=O)O)C(c4ccccc4F)C3)cc2=O)cc1
InChIInChI=1S/C24H22BrFN2O6S/c1-35(32,33)18-8-6-16(7-9-18)27-12-10-17(14-22(27)29)34-24(25)11-13-28(23(30)31)21(15-24)19-4-2-3-5-20(19)26/h2-10,12,14,21H,11,13,15H2,1H3,(H,30,31)
InChIKeyWTHABHIEWAXSCG-UHFFFAOYSA-N
MW565.42 g/mol
LogP4.37
Rot. Bonds5

About 4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid

4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid (PubChem CID 67415543) has the molecular formula C24H22BrFN2O6S and a molecular weight of 565.42 g/mol. Its IUPAC name is 4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
PubChem CID67415543
Molecular FormulaC24H22BrFN2O6S
Molecular Weight565.42 g/mol
Exact Mass564.04
IUPAC Name4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2ccc(OC3(Br)CCN(C(=O)O)C(c4ccccc4F)C3)cc2=O)cc1
InChIInChI=1S/C24H22BrFN2O6S/c1-35(32,33)18-8-6-16(7-9-18)27-12-10-17(14-22(27)29)34-24(25)11-13-28(23(30)31)21(15-24)19-4-2-3-5-20(19)26/h2-10,12,14,21H,11,13,15H2,1H3,(H,30,31)
InChIKeyWTHABHIEWAXSCG-UHFFFAOYSA-N
XLogP4.37
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-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 4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid (CID 67415543) is 4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(-n2ccc(OC3(Br)CCN(C(=O)O)C(c4ccccc4F)C3)cc2=O)cc1.
What is the InChIKey of 4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The InChIKey is WTHABHIEWAXSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN2O6S/c1-35(32,33)18-8-6-16(7-9-18)27-12-10-17(14-22(27)29)34-24(25)11-13-28(23(30)31)21(15-24)19-4-2-3-5-20(19)26/h2-10,12,14,21H,11,13,15H2,1H3,(H,30,31).
What are the key properties of 4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid has a molecular weight of 565.42 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-fluorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 67415543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).