2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

C17H25F3N4O3 — CID 120812139

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C17H25F3N4O3/c18-17(19,20)13(23-7-5-21-6-8-23)9-22-14(25)10-24-15(26)11-3-1-2-4-12(11)16(24)27/h11-13,21H,1-10H2,(H,22,25)
InChIKeyCIGNAIYGAFIQPW-UHFFFAOYSA-N
MW390.41 g/mol
LogP0.11
Rot. Bonds5

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (PubChem CID 120812139) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
PubChem CID120812139
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C17H25F3N4O3/c18-17(19,20)13(23-7-5-21-6-8-23)9-22-14(25)10-24-15(26)11-3-1-2-4-12(11)16(24)27/h11-13,21H,1-10H2,(H,22,25)
InChIKeyCIGNAIYGAFIQPW-UHFFFAOYSA-N
XLogP0.11
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (CID 120812139) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is O=C(CN1C(=O)C2CCCCC2C1=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The InChIKey is CIGNAIYGAFIQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O3/c18-17(19,20)13(23-7-5-21-6-8-23)9-22-14(25)10-24-15(26)11-3-1-2-4-12(11)16(24)27/h11-13,21H,1-10H2,(H,22,25).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide has a molecular weight of 390.41 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is sourced from PubChem (CID 120812139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).