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

C29H30F3N3O5 — CID 166469055

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

3-[3-oxo-6-[(1R,2S)-2-[3-[2-(trifluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469055) has the molecular formula C29H30F3N3O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is 3-[3-oxo-6-[(1R,2S)-2-[3-[2-(trifluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[(1R,2S)-2-[3-[2-(trifluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166469055
• Molecular Formula: C29H30F3N3O5
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.21
• IUPAC Name: 3-[3-oxo-6-[(1R,2S)-2-[3-[2-(trifluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@@H]4N4CC(c5ccccc5OC(F)(F)F)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H30F3N3O5/c30-29(31,32)40-24-7-3-1-5-20(24)18-14-34(15-18)22-6-2-4-8-25(22)39-19-9-10-21-17(13-19)16-35(28(21)38)23-11-12-26(36)33-27(23)37/h1,3,5,7,9-10,13,18,22-23,25H,2,4,6,8,11-12,14-16H2,(H,33,36,37)/t22-,23?,25+/m0/s1
• InChIKey: BJKUCJPQXSYBIW-OPEVTLNRSA-N
• XLogP: 4.14
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	4.14
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-[3-oxo-6-[(1R,2S)-2-[3-[2-(trifluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[(1R,2S)-2-[3-[2-(trifluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469055) is 3-[3-oxo-6-[(1R,2S)-2-[3-[2-(trifluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-oxo-6-[(1R,2S)-2-[3-[2-(trifluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@@H]4N4CC(c5ccccc5OC(F)(F)F)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is BJKUCJPQXSYBIW-OPEVTLNRSA-N. The full InChI is InChI=1S/C29H30F3N3O5/c30-29(31,32)40-24-7-3-1-5-20(24)18-14-34(15-18)22-6-2-4-8-25(22)39-19-9-10-21-17(13-19)16-35(28(21)38)23-11-12-26(36)33-27(23)37/h1,3,5,7,9-10,13,18,22-23,25H,2,4,6,8,11-12,14-16H2,(H,33,36,37)/t22-,23?,25+/m0/s1.

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

3-[3-oxo-6-[(1R,2S)-2-[3-[2-(trifluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 557.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[(1R,2S)-2-[3-[2-(trifluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).