3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one

C18H21F3N4O3 — CID 24794119

IUPAC3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C1CN(C(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)CCN1
InChIInChI=1S/C18H21F3N4O3/c19-18(20,21)13-4-2-1-3-12(13)10-24-7-6-23-17(28)14(24)9-16(27)25-8-5-22-15(26)11-25/h1-4,14H,5-11H2,(H,22,26)(H,23,28)
InChIKeyLJYMLWAYONROSO-UHFFFAOYSA-N
MW398.39 g/mol
LogP0.35
Rot. Bonds4

About 3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one

3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 24794119) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is 3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID24794119
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C1CN(C(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)CCN1
InChIInChI=1S/C18H21F3N4O3/c19-18(20,21)13-4-2-1-3-12(13)10-24-7-6-23-17(28)14(24)9-16(27)25-8-5-22-15(26)11-25/h1-4,14H,5-11H2,(H,22,26)(H,23,28)
InChIKeyLJYMLWAYONROSO-UHFFFAOYSA-N
XLogP0.35
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of 3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 24794119) is 3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for 3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one is O=C1CN(C(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)CCN1.
What is the InChIKey of 3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is LJYMLWAYONROSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c19-18(20,21)13-4-2-1-3-12(13)10-24-7-6-23-17(28)14(24)9-16(27)25-8-5-22-15(26)11-25/h1-4,14H,5-11H2,(H,22,26)(H,23,28).
What are the key properties of 3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 398.39 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 24794119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).