[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate

C21H19F3N4O7 — CID 162482472

IUPAC[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CC(=O)OC(=O)C(F)(F)F)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H19F3N4O7/c22-21(23,24)20(34)35-16(30)10-26-5-7-27(8-6-26)11-1-2-12-13(9-11)19(33)28(18(12)32)14-3-4-15(29)25-17(14)31/h1-2,9,14H,3-8,10H2,(H,25,29,31)
InChIKeyBFTDQQYPUXLWAV-UHFFFAOYSA-N
MW496.40 g/mol
LogP-0.16
Rot. Bonds4

About [2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate

[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 162482472) has the molecular formula C21H19F3N4O7 and a molecular weight of 496.40 g/mol. Its IUPAC name is [2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID162482472
Molecular FormulaC21H19F3N4O7
Molecular Weight496.40 g/mol
Exact Mass496.12
IUPAC Name[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CC(=O)OC(=O)C(F)(F)F)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H19F3N4O7/c22-21(23,24)20(34)35-16(30)10-26-5-7-27(8-6-26)11-1-2-12-13(9-11)19(33)28(18(12)32)14-3-4-15(29)25-17(14)31/h1-2,9,14H,3-8,10H2,(H,25,29,31)
InChIKeyBFTDQQYPUXLWAV-UHFFFAOYSA-N
XLogP-0.16
TPSA133.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]acetyl] 2,2,2-trifluoroacetate
CID 162482484
tert-butyl 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetate
CID 170836056
2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione
CID 134414030
(2,2,2-trifluoroacetyl) 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate
CID 175455016
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde
CID 175987001
5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride
CID 166428469
tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 165137061
2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid
CID 155677813
5-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171406896
2-(2,6-dioxopiperidin-3-yl)-5-(4-methylpiperazin-1-yl)isoindole-1,3-dione;ethane
CID 171786631
2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]acetic acid
CID 165371024

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate (CID 162482472) is [2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate is O=C1CCC(N2C(=O)c3ccc(N4CCN(CC(=O)OC(=O)C(F)(F)F)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of [2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is BFTDQQYPUXLWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O7/c22-21(23,24)20(34)35-16(30)10-26-5-7-27(8-6-26)11-1-2-12-13(9-11)19(33)28(18(12)32)14-3-4-15(29)25-17(14)31/h1-2,9,14H,3-8,10H2,(H,25,29,31).
What are the key properties of [2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 496.40 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 162482472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).