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

C25H22F3N2O6S- — CID 154329471

IUPAC4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
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)/p-1
InChIKeyQZLDKNNGZVDETH-UHFFFAOYSA-M
MW535.52 g/mol
LogP3.19
Rot. Bonds5

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

4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 154329471) has the molecular formula C25H22F3N2O6S- and a molecular weight of 535.52 g/mol. Its IUPAC name is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID154329471
Molecular FormulaC25H22F3N2O6S-
Molecular Weight535.52 g/mol
Exact Mass535.12
IUPAC Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
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)/p-1
InChIKeyQZLDKNNGZVDETH-UHFFFAOYSA-M
XLogP3.19
TPSA108.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-carboxylate?
The IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 154329471) is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate 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-carboxylate?
The InChIKey is QZLDKNNGZVDETH-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 535.52 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-carboxylate is sourced from PubChem (CID 154329471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).