3-[6-[1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H28ClF2N3O4 — CID 171829464

About 3-[6-[1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171829464) has the molecular formula C29H28ClF2N3O4 and a molecular weight of 556.01 g/mol. Its IUPAC name is 3-[6-[1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171829464
• Molecular Formula: C29H28ClF2N3O4
• Molecular Weight: 556.01 g/mol
• Exact Mass: 555.17
• IUPAC Name: 3-[6-[1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC4CN(CC5=C(c6ccc(Cl)cc6)CCC(F)(F)C5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H28ClF2N3O4/c30-20-3-1-17(2-4-20)23-9-10-29(31,32)12-19(23)13-34-15-22(16-34)39-21-5-6-24-18(11-21)14-35(28(24)38)25-7-8-26(36)33-27(25)37/h1-6,11,22,25H,7-10,12-16H2,(H,33,36,37)
• InChIKey: PSUJWQNTCBFLDB-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.01
LogP ≤ 5	4.44
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-[1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171829464) is 3-[6-[1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC4CN(CC5=C(c6ccc(Cl)cc6)CCC(F)(F)C5)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PSUJWQNTCBFLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O4/c30-20-3-1-17(2-4-20)23-9-10-29(31,32)12-19(23)13-34-15-22(16-34)39-21-5-6-24-18(11-21)14-35(28(24)38)25-7-8-26(36)33-27(25)37/h1-6,11,22,25H,7-10,12-16H2,(H,33,36,37).

What are the key properties of 3-[6-[1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 556.01 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171829464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).