[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C23H25F3N2O5S — CID 4874845

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C23H25F3N2O5S/c1-16(17-7-3-2-4-8-17)27-21(29)15-33-22(30)18-11-13-28(14-12-18)34(31,32)20-10-6-5-9-19(20)23(24,25)26/h2-10,16,18H,11-15H2,1H3,(H,27,29)
InChIKeyWBGTXQQDGXXOEY-UHFFFAOYSA-N
MW498.52 g/mol
LogP3.53
Rot. Bonds7

About [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 4874845) has the molecular formula C23H25F3N2O5S and a molecular weight of 498.52 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID4874845
Molecular FormulaC23H25F3N2O5S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C23H25F3N2O5S/c1-16(17-7-3-2-4-8-17)27-21(29)15-33-22(30)18-11-13-28(14-12-18)34(31,32)20-10-6-5-9-19(20)23(24,25)26/h2-10,16,18H,11-15H2,1H3,(H,27,29)
InChIKeyWBGTXQQDGXXOEY-UHFFFAOYSA-N
XLogP3.53
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 4874845) is [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is CC(NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is WBGTXQQDGXXOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5S/c1-16(17-7-3-2-4-8-17)27-21(29)15-33-22(30)18-11-13-28(14-12-18)34(31,32)20-10-6-5-9-19(20)23(24,25)26/h2-10,16,18H,11-15H2,1H3,(H,27,29).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 498.52 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4874845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).