2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

C22H21F3N4O6 — CID 175986991

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC(N2C(=O)c3ccc(C#CCN4CCNCC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H20N4O4.C2HF3O2/c25-17-6-5-16(18(26)22-17)24-19(27)14-4-3-13(12-15(14)20(24)28)2-1-9-23-10-7-21-8-11-23;3-2(4,5)1(6)7/h3-4,12,16,21H,5-11H2,(H,22,25,26);(H,6,7)
InChIKeyJRDFXILBNUNCDI-UHFFFAOYSA-N
MW494.43 g/mol
LogP-0.02
Rot. Bonds2

About 2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid (PubChem CID 175986991) has the molecular formula C22H21F3N4O6 and a molecular weight of 494.43 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
PubChem CID175986991
Molecular FormulaC22H21F3N4O6
Molecular Weight494.43 g/mol
Exact Mass494.14
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC(N2C(=O)c3ccc(C#CCN4CCNCC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H20N4O4.C2HF3O2/c25-17-6-5-16(18(26)22-17)24-19(27)14-4-3-13(12-15(14)20(24)28)2-1-9-23-10-7-21-8-11-23;3-2(4,5)1(6)7/h3-4,12,16,21H,5-11H2,(H,22,25,26);(H,6,7)
InChIKeyJRDFXILBNUNCDI-UHFFFAOYSA-N
XLogP-0.02
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 166682059
3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 171508952
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175762489
2-(2,6-dioxopiperidin-3-yl)-5-(5-hydroxypent-1-ynyl)isoindole-1,3-dione
CID 138695542
2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylethylamino)isoindole-1,3-dione
CID 163294539
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-piperazin-1-ylethyl)piperidin-4-yl]isoindole-1,3-dione
CID 175835892
2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid
CID 156635128
2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167724738
5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 170914777
tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate
CID 155677762

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid (CID 175986991) is 2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC(N2C(=O)c3ccc(C#CCN4CCNCC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The InChIKey is JRDFXILBNUNCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4.C2HF3O2/c25-17-6-5-16(18(26)22-17)24-19(27)14-4-3-13(12-15(14)20(24)28)2-1-9-23-10-7-21-8-11-23;3-2(4,5)1(6)7/h3-4,12,16,21H,5-11H2,(H,22,25,26);(H,6,7).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid has a molecular weight of 494.43 g/mol, XLogP of -0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175986991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).