3-[3-oxo-6-[2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C28H29F3N4O4 — CID 166470018

About 3-[3-oxo-6-[2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166470018) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is 3-[3-oxo-6-[2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166470018
• Molecular Formula: C28H29F3N4O4
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.21
• IUPAC Name: 3-[3-oxo-6-[2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC4CCCCC4N4CC(c5cncc(C(F)(F)F)c5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H29F3N4O4/c29-28(30,31)19-9-16(11-32-12-19)18-13-34(14-18)22-3-1-2-4-24(22)39-20-5-6-21-17(10-20)15-35(27(21)38)23-7-8-25(36)33-26(23)37/h5-6,9-12,18,22-24H,1-4,7-8,13-15H2,(H,33,36,37)
• InChIKey: ROKRDNZVZMKNIT-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 91.84 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	542.56
LogP ≤ 5	3.65
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-[2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166470018) is 3-[3-oxo-6-[2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC4CCCCC4N4CC(c5cncc(C(F)(F)F)c5)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ROKRDNZVZMKNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c29-28(30,31)19-9-16(11-32-12-19)18-13-34(14-18)22-3-1-2-4-24(22)39-20-5-6-21-17(10-20)15-35(27(21)38)23-7-8-25(36)33-26(23)37/h5-6,9-12,18,22-24H,1-4,7-8,13-15H2,(H,33,36,37).

What are the key properties of 3-[3-oxo-6-[2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 542.56 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166470018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).