[2,5-dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate

C14H17F3N3O5+ — CID 89157282

IUPAC[2,5-dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(CCC[N+]1(OC(=O)C(F)(F)F)C(=O)C=CC1=O)N1CCNCC1
InChIInChI=1S/C14H17F3N3O5/c15-14(16,17)13(24)25-20(11(22)3-4-12(20)23)9-1-2-10(21)19-7-5-18-6-8-19/h3-4,18H,1-2,5-9H2/q+1
InChIKeyYIYQCEGJHKASQW-UHFFFAOYSA-N
MW364.30 g/mol
LogP-0.34
Rot. Bonds5

About [2,5-dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate

[2,5-dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 89157282) has the molecular formula C14H17F3N3O5+ and a molecular weight of 364.30 g/mol. Its IUPAC name is [2,5-dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,5-dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID89157282
Molecular FormulaC14H17F3N3O5+
Molecular Weight364.30 g/mol
Exact Mass364.11
IUPAC Name[2,5-dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(CCC[N+]1(OC(=O)C(F)(F)F)C(=O)C=CC1=O)N1CCNCC1
InChIInChI=1S/C14H17F3N3O5/c15-14(16,17)13(24)25-20(11(22)3-4-12(20)23)9-1-2-10(21)19-7-5-18-6-8-19/h3-4,18H,1-2,5-9H2/q+1
InChIKeyYIYQCEGJHKASQW-UHFFFAOYSA-N
XLogP-0.34
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,5-dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,5-dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 89157282) is [2,5-dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,5-dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,5-dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate is O=C(CCC[N+]1(OC(=O)C(F)(F)F)C(=O)C=CC1=O)N1CCNCC1.
What is the InChIKey of [2,5-dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is YIYQCEGJHKASQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N3O5/c15-14(16,17)13(24)25-20(11(22)3-4-12(20)23)9-1-2-10(21)19-7-5-18-6-8-19/h3-4,18H,1-2,5-9H2/q+1.
What are the key properties of [2,5-dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate?
[2,5-dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 364.30 g/mol, XLogP of -0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89157282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).