1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

C12H15F3N4O5 — CID 162309431

IUPAC1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESNN1CCN(C(=O)CN2C(=O)C=CC2=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N4O3.C2HF3O2/c11-13-5-3-12(4-6-13)10(17)7-14-8(15)1-2-9(14)16;3-2(4,5)1(6)7/h1-2H,3-7,11H2;(H,6,7)
InChIKeyVQWZSEIARHRPKT-UHFFFAOYSA-N
MW352.27 g/mol
LogP-1.44
Rot. Bonds2

About 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 162309431) has the molecular formula C12H15F3N4O5 and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID162309431
Molecular FormulaC12H15F3N4O5
Molecular Weight352.27 g/mol
Exact Mass352.10
IUPAC Name1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESNN1CCN(C(=O)CN2C(=O)C=CC2=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N4O3.C2HF3O2/c11-13-5-3-12(4-6-13)10(17)7-14-8(15)1-2-9(14)16;3-2(4,5)1(6)7/h1-2H,3-7,11H2;(H,6,7)
InChIKeyVQWZSEIARHRPKT-UHFFFAOYSA-N
XLogP-1.44
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetohydrazide 2,2,2-trifluoroacetate
CID 71749878

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (CID 162309431) is 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is NN1CCN(C(=O)CN2C(=O)C=CC2=O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is VQWZSEIARHRPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3.C2HF3O2/c11-13-5-3-12(4-6-13)10(17)7-14-8(15)1-2-9(14)16;3-2(4,5)1(6)7/h1-2H,3-7,11H2;(H,6,7).
What are the key properties of 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 352.27 g/mol, XLogP of -1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162309431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).