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

C20H24ClF3N2O6S — CID 42902232

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NCC1CCCO1
InChIInChI=1S/C20H24ClF3N2O6S/c21-17-4-3-15(10-16(17)20(22,23)24)33(29,30)26-7-5-13(6-8-26)19(28)32-12-18(27)25-11-14-2-1-9-31-14/h3-4,10,13-14H,1-2,5-9,11-12H2,(H,25,27)
InChIKeyGXHKYENQRKAHNL-UHFFFAOYSA-N
MW512.93 g/mol
LogP2.60
Rot. Bonds7

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

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 42902232) has the molecular formula C20H24ClF3N2O6S and a molecular weight of 512.93 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID42902232
Molecular FormulaC20H24ClF3N2O6S
Molecular Weight512.93 g/mol
Exact Mass512.10
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NCC1CCCO1
InChIInChI=1S/C20H24ClF3N2O6S/c21-17-4-3-15(10-16(17)20(22,23)24)33(29,30)26-7-5-13(6-8-26)19(28)32-12-18(27)25-11-14-2-1-9-31-14/h3-4,10,13-14H,1-2,5-9,11-12H2,(H,25,27)
InChIKeyGXHKYENQRKAHNL-UHFFFAOYSA-N
XLogP2.60
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.93
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 42902232) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is GXHKYENQRKAHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N2O6S/c21-17-4-3-15(10-16(17)20(22,23)24)33(29,30)26-7-5-13(6-8-26)19(28)32-12-18(27)25-11-14-2-1-9-31-14/h3-4,10,13-14H,1-2,5-9,11-12H2,(H,25,27).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 512.93 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 42902232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).