[2-[benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C23H24ClF3N2O5S — CID 24982485

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H24ClF3N2O5S/c1-28(14-16-5-3-2-4-6-16)21(30)15-34-22(31)17-9-11-29(12-10-17)35(32,33)18-7-8-20(24)19(13-18)23(25,26)27/h2-8,13,17H,9-12,14-15H2,1H3
InChIKeyKXWOBFRFFDZLEY-UHFFFAOYSA-N
MW532.97 g/mol
LogP3.96
Rot. Bonds7

About [2-[benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

[2-[benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 24982485) has the molecular formula C23H24ClF3N2O5S and a molecular weight of 532.97 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID24982485
Molecular FormulaC23H24ClF3N2O5S
Molecular Weight532.97 g/mol
Exact Mass532.10
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H24ClF3N2O5S/c1-28(14-16-5-3-2-4-6-16)21(30)15-34-22(31)17-9-11-29(12-10-17)35(32,33)18-7-8-20(24)19(13-18)23(25,26)27/h2-8,13,17H,9-12,14-15H2,1H3
InChIKeyKXWOBFRFFDZLEY-UHFFFAOYSA-N
XLogP3.96
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.97
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 24982485) is [2-[benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is CN(Cc1ccccc1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is KXWOBFRFFDZLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N2O5S/c1-28(14-16-5-3-2-4-6-16)21(30)15-34-22(31)17-9-11-29(12-10-17)35(32,33)18-7-8-20(24)19(13-18)23(25,26)27/h2-8,13,17H,9-12,14-15H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 532.97 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24982485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).