[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C21H26ClF3N2O5S — CID 24980465

IUPAC[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H26ClF3N2O5S/c1-14-4-2-3-9-27(14)19(28)13-32-20(29)15-7-10-26(11-8-15)33(30,31)16-5-6-18(22)17(12-16)21(23,24)25/h5-6,12,14-15H,2-4,7-11,13H2,1H3
InChIKeyXCNNQVWTNPTOAH-UHFFFAOYSA-N
MW510.96 g/mol
LogP3.70
Rot. Bonds5

About [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 24980465) has the molecular formula C21H26ClF3N2O5S and a molecular weight of 510.96 g/mol. Its IUPAC name is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID24980465
Molecular FormulaC21H26ClF3N2O5S
Molecular Weight510.96 g/mol
Exact Mass510.12
IUPAC Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H26ClF3N2O5S/c1-14-4-2-3-9-27(14)19(28)13-32-20(29)15-7-10-26(11-8-15)33(30,31)16-5-6-18(22)17(12-16)21(23,24)25/h5-6,12,14-15H,2-4,7-11,13H2,1H3
InChIKeyXCNNQVWTNPTOAH-UHFFFAOYSA-N
XLogP3.70
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.96
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 24981796
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 24982822
methyl 1-[2-[(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoyl]oxyacetyl]piperidine-4-carboxylate
CID 16242666
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 24979349
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 24818325
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 24819864
[2-[Benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 24982485
Ethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate
CID 25163246
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 24980221
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 24982720
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 25162108
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42902232

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 24980465) is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is CC1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is XCNNQVWTNPTOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N2O5S/c1-14-4-2-3-9-27(14)19(28)13-32-20(29)15-7-10-26(11-8-15)33(30,31)16-5-6-18(22)17(12-16)21(23,24)25/h5-6,12,14-15H,2-4,7-11,13H2,1H3.
What are the key properties of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 510.96 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24980465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).