3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate

C20H23F3N4O5 — CID 145401176

IUPAC3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C1CCC(N2Cc3c(CN4CC[NH2+]CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C18H22N4O3.C2HF3O2/c23-16-5-4-15(17(24)20-16)22-11-14-12(2-1-3-13(14)18(22)25)10-21-8-6-19-7-9-21;3-2(4,5)1(6)7/h1-3,15,19H,4-11H2,(H,20,23,24);(H,6,7)
InChIKeyZNTUHJIVFSNKSS-UHFFFAOYSA-N
MW456.42 g/mol
LogP-1.87
Rot. Bonds3

About 3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate

3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate (PubChem CID 145401176) has the molecular formula C20H23F3N4O5 and a molecular weight of 456.42 g/mol. Its IUPAC name is 3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate
PubChem CID145401176
Molecular FormulaC20H23F3N4O5
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC Name3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C1CCC(N2Cc3c(CN4CC[NH2+]CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C18H22N4O3.C2HF3O2/c23-16-5-4-15(17(24)20-16)22-11-14-12(2-1-3-13(14)18(22)25)10-21-8-6-19-7-9-21;3-2(4,5)1(6)7/h1-3,15,19H,4-11H2,(H,20,23,24);(H,6,7)
InChIKeyZNTUHJIVFSNKSS-UHFFFAOYSA-N
XLogP-1.87
TPSA126.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 5-1.87
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

3-[3-oxo-7-[[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718444
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-[7-[[4-amino-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715820
3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735464
3-[7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732257
3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730000
3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734383
3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829209
3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718490
3-[7-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740428
3-[7-[[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735222
3-[3-oxo-7-(2-oxo-2-piperidin-1-ylethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809534

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate?
The IUPAC name of 3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate (CID 145401176) is 3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C1CCC(N2Cc3c(CN4CC[NH2+]CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate?
The InChIKey is ZNTUHJIVFSNKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.C2HF3O2/c23-16-5-4-15(17(24)20-16)22-11-14-12(2-1-3-13(14)18(22)25)10-21-8-6-19-7-9-21;3-2(4,5)1(6)7/h1-3,15,19H,4-11H2,(H,20,23,24);(H,6,7).
What are the key properties of 3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate?
3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate has a molecular weight of 456.42 g/mol, XLogP of -1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate is sourced from PubChem (CID 145401176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).