2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione

C21H23F3N4O4 — CID 167736911

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CN(CC(F)(F)F)C4CCNCC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H23F3N4O4/c22-21(23,24)11-27(13-5-7-25-8-6-13)10-12-1-2-14-15(9-12)20(32)28(19(14)31)16-3-4-17(29)26-18(16)30/h1-2,9,13,16,25H,3-8,10-11H2,(H,26,29,30)
InChIKeyUBUKIGKKFDLXMA-UHFFFAOYSA-N
MW452.43 g/mol
LogP1.20
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione (PubChem CID 167736911) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione
PubChem CID167736911
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CN(CC(F)(F)F)C4CCNCC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H23F3N4O4/c22-21(23,24)11-27(13-5-7-25-8-6-13)10-12-1-2-14-15(9-12)20(32)28(19(14)31)16-3-4-17(29)26-18(16)30/h1-2,9,13,16,25H,3-8,10-11H2,(H,26,29,30)
InChIKeyUBUKIGKKFDLXMA-UHFFFAOYSA-N
XLogP1.20
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[benzyl(piperidin-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167717593
5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167723499
5-[[5-azaspiro[2.5]octan-8-yl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728945
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate
CID 168872038
5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167718447
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]isoindole-1,3-dione
CID 167720194
2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R)-pyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167717864
5-[[2-(azetidin-3-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724564
2-(2,6-dioxopiperidin-3-yl)-5-[(7-methyl-1,4-diazepan-1-yl)methyl]isoindole-1,3-dione
CID 167716655
2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
2-(2,6-dioxopiperidin-3-yl)-5-[(2-piperidin-4-ylpyrrolidin-1-yl)methyl]isoindole-1,3-dione
CID 167720796
2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione
CID 167720853

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione (CID 167736911) is 2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CN(CC(F)(F)F)C4CCNCC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione?
The InChIKey is UBUKIGKKFDLXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c22-21(23,24)11-27(13-5-7-25-8-6-13)10-12-1-2-14-15(9-12)20(32)28(19(14)31)16-3-4-17(29)26-18(16)30/h1-2,9,13,16,25H,3-8,10-11H2,(H,26,29,30).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione has a molecular weight of 452.43 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167736911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).