[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C19H20ClF3N2O6S — CID 25162108

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(OCC(=O)N1CCCC1=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H20ClF3N2O6S/c20-15-4-3-13(10-14(15)19(21,22)23)32(29,30)24-8-5-12(6-9-24)18(28)31-11-17(27)25-7-1-2-16(25)26/h3-4,10,12H,1-2,5-9,11H2
InChIKeyNSVNNLRUAQZRKI-UHFFFAOYSA-N
MW496.89 g/mol
LogP2.45
Rot. Bonds5

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 25162108) has the molecular formula C19H20ClF3N2O6S and a molecular weight of 496.89 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID25162108
Molecular FormulaC19H20ClF3N2O6S
Molecular Weight496.89 g/mol
Exact Mass496.07
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(OCC(=O)N1CCCC1=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H20ClF3N2O6S/c20-15-4-3-13(10-14(15)19(21,22)23)32(29,30)24-8-5-12(6-9-24)18(28)31-11-17(27)25-7-1-2-16(25)26/h3-4,10,12H,1-2,5-9,11H2
InChIKeyNSVNNLRUAQZRKI-UHFFFAOYSA-N
XLogP2.45
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.89
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 25162108) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is O=C(OCC(=O)N1CCCC1=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is NSVNNLRUAQZRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2O6S/c20-15-4-3-13(10-14(15)19(21,22)23)32(29,30)24-8-5-12(6-9-24)18(28)31-11-17(27)25-7-1-2-16(25)26/h3-4,10,12H,1-2,5-9,11H2.
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 496.89 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 25162108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).