3-[7-[[4-[[4-(2,2-difluorobutanoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H32F2N4O5 — CID 123279458

About 3-[7-[[4-[[4-(2,2-difluorobutanoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[[4-(2,2-difluorobutanoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 123279458) has the molecular formula C29H32F2N4O5 and a molecular weight of 554.59 g/mol. Its IUPAC name is 3-[7-[[4-[[4-(2,2-difluorobutanoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[[4-(2,2-difluorobutanoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 123279458
• Molecular Formula: C29H32F2N4O5
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.23
• IUPAC Name: 3-[7-[[4-[[4-(2,2-difluorobutanoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC(F)(F)C(=O)N1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1
• InChI: InChI=1S/C29H32F2N4O5/c1-2-29(30,31)28(39)34-14-12-33(13-15-34)16-19-6-8-20(9-7-19)18-40-24-5-3-4-21-22(24)17-35(27(21)38)23-10-11-25(36)32-26(23)37/h3-9,23H,2,10-18H2,1H3,(H,32,36,37)
• InChIKey: JSLKLEYNECYVAB-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[[4-(2,2-difluorobutanoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[[4-(2,2-difluorobutanoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 123279458) is 3-[7-[[4-[[4-(2,2-difluorobutanoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[4-[[4-(2,2-difluorobutanoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[4-[[4-(2,2-difluorobutanoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC(F)(F)C(=O)N1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1.

What is the InChIKey of 3-[7-[[4-[[4-(2,2-difluorobutanoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JSLKLEYNECYVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O5/c1-2-29(30,31)28(39)34-14-12-33(13-15-34)16-19-6-8-20(9-7-19)18-40-24-5-3-4-21-22(24)17-35(27(21)38)23-10-11-25(36)32-26(23)37/h3-9,23H,2,10-18H2,1H3,(H,32,36,37).

What are the key properties of 3-[7-[[4-[[4-(2,2-difluorobutanoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[4-[[4-(2,2-difluorobutanoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 554.59 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[[4-(2,2-difluorobutanoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 123279458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).