3-[6-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H29F2N3O4 — CID 175619859

About 3-[6-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175619859) has the molecular formula C24H29F2N3O4 and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-[6-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175619859
• Molecular Formula: C24H29F2N3O4
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.21
• IUPAC Name: 3-[6-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@H]4N4CCC(F)(F)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C24H29F2N3O4/c25-24(26)9-11-28(12-10-24)18-3-1-2-4-20(18)33-16-5-6-17-15(13-16)14-29(23(17)32)19-7-8-21(30)27-22(19)31/h5-6,13,18-20H,1-4,7-12,14H2,(H,27,30,31)/t18-,19?,20-/m1/s1
• InChIKey: XUIJNOZBWGXEPR-YSSMNDQQSA-N
• XLogP: 2.87
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175619859) is 3-[6-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@H]4N4CCC(F)(F)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XUIJNOZBWGXEPR-YSSMNDQQSA-N. The full InChI is InChI=1S/C24H29F2N3O4/c25-24(26)9-11-28(12-10-24)18-3-1-2-4-20(18)33-16-5-6-17-15(13-16)14-29(23(17)32)19-7-8-21(30)27-22(19)31/h5-6,13,18-20H,1-4,7-12,14H2,(H,27,30,31)/t18-,19?,20-/m1/s1.

What are the key properties of 3-[6-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 461.51 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175619859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).