3-[6-[[3,3-difluoro-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H33F2N5O3 — CID 175906422

About 3-[6-[[3,3-difluoro-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[3,3-difluoro-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175906422) has the molecular formula C29H33F2N5O3 and a molecular weight of 537.61 g/mol. Its IUPAC name is 3-[6-[[3,3-difluoro-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[3,3-difluoro-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175906422
• Molecular Formula: C29H33F2N5O3
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.26
• IUPAC Name: 3-[6-[[3,3-difluoro-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CN4CCC(N5CCN(c6ccccc6)CC5)C(F)(F)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H33F2N5O3/c30-29(31)19-33(11-10-25(29)35-14-12-34(13-15-35)22-4-2-1-3-5-22)17-20-6-7-23-21(16-20)18-36(28(23)39)24-8-9-26(37)32-27(24)38/h1-7,16,24-25H,8-15,17-19H2,(H,32,37,38)
• InChIKey: QIWWHYXLWDQYOQ-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	2.48
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-[6-[[3,3-difluoro-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[3,3-difluoro-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175906422) is 3-[6-[[3,3-difluoro-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[3,3-difluoro-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[3,3-difluoro-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CCC(N5CCN(c6ccccc6)CC5)C(F)(F)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[[3,3-difluoro-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QIWWHYXLWDQYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O3/c30-29(31)19-33(11-10-25(29)35-14-12-34(13-15-35)22-4-2-1-3-5-22)17-20-6-7-23-21(16-20)18-36(28(23)39)24-8-9-26(37)32-27(24)38/h1-7,16,24-25H,8-15,17-19H2,(H,32,37,38).

What are the key properties of 3-[6-[[3,3-difluoro-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[3,3-difluoro-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 537.61 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[3,3-difluoro-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175906422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).