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

C21H26ClF3N2O5S — CID 24980221

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H26ClF3N2O5S/c1-14-4-8-26(9-5-14)19(28)13-32-20(29)15-6-10-27(11-7-15)33(30,31)16-2-3-18(22)17(12-16)21(23,24)25/h2-3,12,14-15H,4-11,13H2,1H3
InChIKeyOOGPQGBQCSZKHF-UHFFFAOYSA-N
MW510.96 g/mol
LogP3.56
Rot. Bonds5

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

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 24980221) has the molecular formula C21H26ClF3N2O5S and a molecular weight of 510.96 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID24980221
Molecular FormulaC21H26ClF3N2O5S
Molecular Weight510.96 g/mol
Exact Mass510.12
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H26ClF3N2O5S/c1-14-4-8-26(9-5-14)19(28)13-32-20(29)15-6-10-27(11-7-15)33(30,31)16-2-3-18(22)17(12-16)21(23,24)25/h2-3,12,14-15H,4-11,13H2,1H3
InChIKeyOOGPQGBQCSZKHF-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 24980221) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is CC1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is OOGPQGBQCSZKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N2O5S/c1-14-4-8-26(9-5-14)19(28)13-32-20(29)15-6-10-27(11-7-15)33(30,31)16-2-3-18(22)17(12-16)21(23,24)25/h2-3,12,14-15H,4-11,13H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
[2-(4-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 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24980221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).