2,2,2-trifluoroethyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate

C20H21F3N2O6S — CID 25204389

IUPAC2,2,2-trifluoroethyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(-n2ccc(OC3CCN(C(=O)OCC(F)(F)F)CC3)cc2=O)cc1
InChIInChI=1S/C20H21F3N2O6S/c1-32(28,29)17-4-2-14(3-5-17)25-11-8-16(12-18(25)26)31-15-6-9-24(10-7-15)19(27)30-13-20(21,22)23/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3
InChIKeyQOJVUHWECAAFAE-UHFFFAOYSA-N
MW474.46 g/mol
LogP2.78
Rot. Bonds5

About 2,2,2-trifluoroethyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 25204389) has the molecular formula C20H21F3N2O6S and a molecular weight of 474.46 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID25204389
Molecular FormulaC20H21F3N2O6S
Molecular Weight474.46 g/mol
Exact Mass474.11
IUPAC Name2,2,2-trifluoroethyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(-n2ccc(OC3CCN(C(=O)OCC(F)(F)F)CC3)cc2=O)cc1
InChIInChI=1S/C20H21F3N2O6S/c1-32(28,29)17-4-2-14(3-5-17)25-11-8-16(12-18(25)26)31-15-6-9-24(10-7-15)19(27)30-13-20(21,22)23/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3
InChIKeyQOJVUHWECAAFAE-UHFFFAOYSA-N
XLogP2.78
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 25204389) is 2,2,2-trifluoroethyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate is CS(=O)(=O)c1ccc(-n2ccc(OC3CCN(C(=O)OCC(F)(F)F)CC3)cc2=O)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is QOJVUHWECAAFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O6S/c1-32(28,29)17-4-2-14(3-5-17)25-11-8-16(12-18(25)26)31-15-6-9-24(10-7-15)19(27)30-13-20(21,22)23/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 474.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 25204389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).