2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H27F4N3O3 — CID 11190585

About 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 11190585) has the molecular formula C23H27F4N3O3 and a molecular weight of 469.48 g/mol. Its IUPAC name is 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 11190585
• Molecular Formula: C23H27F4N3O3
• Molecular Weight: 469.48 g/mol
• Exact Mass: 469.20
• IUPAC Name: 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: O=C1C2CC=CCC2C(=O)N1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
• InChI: InChI=1S/C23H27F4N3O3/c24-16-6-7-19(20(14-16)33-15-23(25,26)27)29-12-10-28(11-13-29)8-3-9-30-21(31)17-4-1-2-5-18(17)22(30)32/h1-2,6-7,14,17-18H,3-5,8-13,15H2
• InChIKey: FFZZHHNCBLDGPL-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.48
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 11190585) is 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1.

What is the InChIKey of 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is FFZZHHNCBLDGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3O3/c24-16-6-7-19(20(14-16)33-15-23(25,26)27)29-12-10-28(11-13-29)8-3-9-30-21(31)17-4-1-2-5-18(17)22(30)32/h1-2,6-7,14,17-18H,3-5,8-13,15H2.

What are the key properties of 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 469.48 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 11190585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).