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

C25H23F3N2O6S — CID 154329472

IUPAC4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2ccc(OC3CCN(C(=O)O)C(c4ccc(C(F)(F)F)cc4)C3)cc2=O)cc1
InChIInChI=1S/C25H23F3N2O6S/c1-37(34,35)21-8-6-18(7-9-21)29-12-10-20(15-23(29)31)36-19-11-13-30(24(32)33)22(14-19)16-2-4-17(5-3-16)25(26,27)28/h2-10,12,15,19,22H,11,13-14H2,1H3,(H,32,33)
InChIKeyQZLDKNNGZVDETH-UHFFFAOYSA-N
MW536.53 g/mol
LogP4.52
Rot. Bonds5

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

4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 154329472) 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]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
PubChem CID154329472
Molecular FormulaC25H23F3N2O6S
Molecular Weight536.53 g/mol
Exact Mass536.12
IUPAC Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2ccc(OC3CCN(C(=O)O)C(c4ccc(C(F)(F)F)cc4)C3)cc2=O)cc1
InChIInChI=1S/C25H23F3N2O6S/c1-37(34,35)21-8-6-18(7-9-21)29-12-10-20(15-23(29)31)36-19-11-13-30(24(32)33)22(14-19)16-2-4-17(5-3-16)25(26,27)28/h2-10,12,15,19,22H,11,13-14H2,1H3,(H,32,33)
InChIKeyQZLDKNNGZVDETH-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
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]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (CID 154329472) is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(-n2ccc(OC3CCN(C(=O)O)C(c4ccc(C(F)(F)F)cc4)C3)cc2=O)cc1.
What is the InChIKey of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is QZLDKNNGZVDETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O6S/c1-37(34,35)21-8-6-18(7-9-21)29-12-10-20(15-23(29)31)36-19-11-13-30(24(32)33)22(14-19)16-2-4-17(5-3-16)25(26,27)28/h2-10,12,15,19,22H,11,13-14H2,1H3,(H,32,33).
What are the key properties of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 536.53 g/mol, XLogP of 4.52, 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]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 154329472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).