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

C21H26ClF3N2O5S — CID 24982822

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C21H26ClF3N2O5S/c1-14-3-2-8-26(12-14)19(28)13-32-20(29)15-6-9-27(10-7-15)33(30,31)16-4-5-18(22)17(11-16)21(23,24)25/h4-5,11,14-15H,2-3,6-10,12-13H2,1H3
InChIKeyKTLAWKYYNPPQNC-UHFFFAOYSA-N
MW510.96 g/mol
LogP3.56
Rot. Bonds5

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

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 24982822) has the molecular formula C21H26ClF3N2O5S and a molecular weight of 510.96 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID24982822
Molecular FormulaC21H26ClF3N2O5S
Molecular Weight510.96 g/mol
Exact Mass510.12
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C21H26ClF3N2O5S/c1-14-3-2-8-26(12-14)19(28)13-32-20(29)15-6-9-27(10-7-15)33(30,31)16-4-5-18(22)17(11-16)21(23,24)25/h4-5,11,14-15H,2-3,6-10,12-13H2,1H3
InChIKeyKTLAWKYYNPPQNC-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

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

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 24982822) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is CC1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is KTLAWKYYNPPQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N2O5S/c1-14-3-2-8-26(12-14)19(28)13-32-20(29)15-6-9-27(10-7-15)33(30,31)16-4-5-18(22)17(11-16)21(23,24)25/h4-5,11,14-15H,2-3,6-10,12-13H2,1H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
[2-(3-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-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24982822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).