5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde

C21H24F3N5O5 — CID 175987001

IUPAC5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde
SMILESNCCN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.O=CC(F)(F)F
InChIInChI=1S/C19H23N5O4.C2HF3O/c20-5-6-22-7-9-23(10-8-22)12-1-2-13-14(11-12)19(28)24(18(13)27)15-3-4-16(25)21-17(15)26;3-2(4,5)1-6/h1-2,11,15H,3-10,20H2,(H,21,25,26);1H
InChIKeyFBMJNBBQYVWDIA-UHFFFAOYSA-N
MW483.45 g/mol
LogP-0.08
Rot. Bonds4

About 5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde

5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde (PubChem CID 175987001) has the molecular formula C21H24F3N5O5 and a molecular weight of 483.45 g/mol. Its IUPAC name is 5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde
PubChem CID175987001
Molecular FormulaC21H24F3N5O5
Molecular Weight483.45 g/mol
Exact Mass483.17
IUPAC Name5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde
SMILESNCCN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.O=CC(F)(F)F
InChIInChI=1S/C19H23N5O4.C2HF3O/c20-5-6-22-7-9-23(10-8-22)12-1-2-13-14(11-12)19(28)24(18(13)27)15-3-4-16(25)21-17(15)26;3-2(4,5)1-6/h1-2,11,15H,3-10,20H2,(H,21,25,26);1H
InChIKeyFBMJNBBQYVWDIA-UHFFFAOYSA-N
XLogP-0.08
TPSA133.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride
CID 166428469
2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione
CID 134414030
2-(2,6-dioxopiperidin-3-yl)-5-(4-hept-6-enylpiperazin-1-yl)isoindole-1,3-dione
CID 176967673
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate
CID 162482472
2-(2,6-dioxopiperidin-3-yl)-5-(4-methylpiperazin-1-yl)isoindole-1,3-dione;ethane
CID 171786631
5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 135147055
2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione
CID 170836142
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 165136867
tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 154670046
2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
CID 156709683

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde (CID 175987001) is 5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde is NCCN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.O=CC(F)(F)F.
What is the InChIKey of 5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde?
The InChIKey is FBMJNBBQYVWDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4.C2HF3O/c20-5-6-22-7-9-23(10-8-22)12-1-2-13-14(11-12)19(28)24(18(13)27)15-3-4-16(25)21-17(15)26;3-2(4,5)1-6/h1-2,11,15H,3-10,20H2,(H,21,25,26);1H.
What are the key properties of 5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde?
5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde has a molecular weight of 483.45 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 175987001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).