[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

C20H19F3N2O5S — CID 46602547

IUPAC[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O5S/c21-20(22,23)16-4-1-3-15(11-16)18(26)13-30-19(27)14-6-9-25(10-7-14)31(28,29)17-5-2-8-24-12-17/h1-5,8,11-12,14H,6-7,9-10,13H2
InChIKeyXMVDAEZJBTUSMH-UHFFFAOYSA-N
MW456.44 g/mol
LogP2.93
Rot. Bonds6

About [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (PubChem CID 46602547) has the molecular formula C20H19F3N2O5S and a molecular weight of 456.44 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
PubChem CID46602547
Molecular FormulaC20H19F3N2O5S
Molecular Weight456.44 g/mol
Exact Mass456.10
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O5S/c21-20(22,23)16-4-1-3-15(11-16)18(26)13-30-19(27)14-6-9-25(10-7-14)31(28,29)17-5-2-8-24-12-17/h1-5,8,11-12,14H,6-7,9-10,13H2
InChIKeyXMVDAEZJBTUSMH-UHFFFAOYSA-N
XLogP2.93
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602564
[2-(2-fluorophenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46603007
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42974439
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55603686
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602604
(2-morpholin-4-yl-2-oxoethyl) 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 55319600
[2-(N-methylanilino)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602467
(2-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791129
2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602847
3-cyanopropyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46675433
(3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791128
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641194

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (CID 46602547) is [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is XMVDAEZJBTUSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O5S/c21-20(22,23)16-4-1-3-15(11-16)18(26)13-30-19(27)14-6-9-25(10-7-14)31(28,29)17-5-2-8-24-12-17/h1-5,8,11-12,14H,6-7,9-10,13H2.
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 456.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46602547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).