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

C29H31F2N3O5 — CID 167306987

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

3-[6-[(1R,2R)-2-[3-[4-(difluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167306987) has the molecular formula C29H31F2N3O5 and a molecular weight of 539.58 g/mol. Its IUPAC name is 3-[6-[(1R,2R)-2-[3-[4-(difluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1R,2R)-2-[3-[4-(difluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167306987
• Molecular Formula: C29H31F2N3O5
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.22
• IUPAC Name: 3-[6-[(1R,2R)-2-[3-[4-(difluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@H]4N4CC(c5ccc(OC(F)F)cc5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H31F2N3O5/c30-29(31)39-20-7-5-17(6-8-20)19-14-33(15-19)23-3-1-2-4-25(23)38-21-9-10-22-18(13-21)16-34(28(22)37)24-11-12-26(35)32-27(24)36/h5-10,13,19,23-25,29H,1-4,11-12,14-16H2,(H,32,35,36)/t23-,24?,25-/m1/s1
• InChIKey: YOTWLUXXGCNPBI-VSPQQOHGSA-N
• XLogP: 3.84
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	3.84
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-[(1R,2R)-2-[3-[4-(difluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1R,2R)-2-[3-[4-(difluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167306987) is 3-[6-[(1R,2R)-2-[3-[4-(difluoromethoxy)phenyl]azetidin-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-[3-[4-(difluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(1R,2R)-2-[3-[4-(difluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@H]4N4CC(c5ccc(OC(F)F)cc5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is YOTWLUXXGCNPBI-VSPQQOHGSA-N. The full InChI is InChI=1S/C29H31F2N3O5/c30-29(31)39-20-7-5-17(6-8-20)19-14-33(15-19)23-3-1-2-4-25(23)38-21-9-10-22-18(13-21)16-34(28(22)37)24-11-12-26(35)32-27(24)36/h5-10,13,19,23-25,29H,1-4,11-12,14-16H2,(H,32,35,36)/t23-,24?,25-/m1/s1.

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

3-[6-[(1R,2R)-2-[3-[4-(difluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 539.58 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1R,2R)-2-[3-[4-(difluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167306987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).