[2-oxo-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]ethyl] acetate

C17H17F3N2O5 — CID 56588497

IUPAC[2-oxo-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]ethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(C(=O)C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H17F3N2O5/c1-11(23)27-10-14(24)21-5-7-22(8-6-21)16(26)15(25)12-3-2-4-13(9-12)17(18,19)20/h2-4,9H,5-8,10H2,1H3
InChIKeyGQMURMUUWHFATO-UHFFFAOYSA-N
MW386.33 g/mol
LogP1.12
Rot. Bonds4

About [2-oxo-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]ethyl] acetate

[2-oxo-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]ethyl] acetate (PubChem CID 56588497) has the molecular formula C17H17F3N2O5 and a molecular weight of 386.33 g/mol. Its IUPAC name is [2-oxo-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]ethyl] acetate
PubChem CID56588497
Molecular FormulaC17H17F3N2O5
Molecular Weight386.33 g/mol
Exact Mass386.11
IUPAC Name[2-oxo-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]ethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(C(=O)C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H17F3N2O5/c1-11(23)27-10-14(24)21-5-7-22(8-6-21)16(26)15(25)12-3-2-4-13(9-12)17(18,19)20/h2-4,9H,5-8,10H2,1H3
InChIKeyGQMURMUUWHFATO-UHFFFAOYSA-N
XLogP1.12
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]ethyl] acetate?
The IUPAC name of [2-oxo-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]ethyl] acetate (CID 56588497) is [2-oxo-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]ethyl] acetate.
What is the SMILES notation for [2-oxo-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]ethyl] acetate?
The canonical SMILES for [2-oxo-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]ethyl] acetate is CC(=O)OCC(=O)N1CCN(C(=O)C(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-oxo-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]ethyl] acetate?
The InChIKey is GQMURMUUWHFATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O5/c1-11(23)27-10-14(24)21-5-7-22(8-6-21)16(26)15(25)12-3-2-4-13(9-12)17(18,19)20/h2-4,9H,5-8,10H2,1H3.
What are the key properties of [2-oxo-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]ethyl] acetate?
[2-oxo-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]ethyl] acetate has a molecular weight of 386.33 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]ethyl] acetate is sourced from PubChem (CID 56588497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).