4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-3-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid

C25H23F3N2O6S — CID 67415374

IUPAC4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-3-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2ccc(OC3CCN(C(=O)O)CC3c3ccccc3C(F)(F)F)cc2=O)cc1
InChIInChI=1S/C25H23F3N2O6S/c1-37(34,35)18-8-6-16(7-9-18)30-13-10-17(14-23(30)31)36-22-11-12-29(24(32)33)15-20(22)19-4-2-3-5-21(19)25(26,27)28/h2-10,13-14,20,22H,11-12,15H2,1H3,(H,32,33)
InChIKeyKATSJXCFPJEKPF-UHFFFAOYSA-N
MW536.53 g/mol
LogP4.17
Rot. Bonds5

About 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-3-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid

4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-3-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 67415374) has the molecular formula C25H23F3N2O6S and a molecular weight of 536.53 g/mol. Its IUPAC name is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-3-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-3-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
PubChem CID67415374
Molecular FormulaC25H23F3N2O6S
Molecular Weight536.53 g/mol
Exact Mass536.12
IUPAC Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-3-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2ccc(OC3CCN(C(=O)O)CC3c3ccccc3C(F)(F)F)cc2=O)cc1
InChIInChI=1S/C25H23F3N2O6S/c1-37(34,35)18-8-6-16(7-9-18)30-13-10-17(14-23(30)31)36-22-11-12-29(24(32)33)15-20(22)19-4-2-3-5-21(19)25(26,27)28/h2-10,13-14,20,22H,11-12,15H2,1H3,(H,32,33)
InChIKeyKATSJXCFPJEKPF-UHFFFAOYSA-N
XLogP4.17
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-3-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-3-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (CID 67415374) is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-3-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-3-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-3-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(-n2ccc(OC3CCN(C(=O)O)CC3c3ccccc3C(F)(F)F)cc2=O)cc1.
What is the InChIKey of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-3-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is KATSJXCFPJEKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O6S/c1-37(34,35)18-8-6-16(7-9-18)30-13-10-17(14-23(30)31)36-22-11-12-29(24(32)33)15-20(22)19-4-2-3-5-21(19)25(26,27)28/h2-10,13-14,20,22H,11-12,15H2,1H3,(H,32,33).
What are the key properties of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-3-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-3-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 536.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-3-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67415374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).