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

C27H28F3N5O4 — CID 166469422

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

3-[3-oxo-6-[(1S)-2-[3-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469422) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is 3-[3-oxo-6-[(1S)-2-[3-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[(1S)-2-[3-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166469422
• Molecular Formula: C27H28F3N5O4
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.21
• IUPAC Name: 3-[3-oxo-6-[(1S)-2-[3-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@H]4CCCCC4N4CC(c5ncc(C(F)(F)F)cn5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H28F3N5O4/c28-27(29,30)17-10-31-24(32-11-17)16-12-34(13-16)20-3-1-2-4-22(20)39-18-5-6-19-15(9-18)14-35(26(19)38)21-7-8-23(36)33-25(21)37/h5-6,9-11,16,20-22H,1-4,7-8,12-14H2,(H,33,36,37)/t20?,21?,22-/m0/s1
• InChIKey: NHEUQMTZYFSSKN-HRTMPFAESA-N
• XLogP: 3.05
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-oxo-6-[(1S)-2-[3-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469422) is 3-[3-oxo-6-[(1S)-2-[3-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-oxo-6-[(1S)-2-[3-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCCCC4N4CC(c5ncc(C(F)(F)F)cn5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is NHEUQMTZYFSSKN-HRTMPFAESA-N. The full InChI is InChI=1S/C27H28F3N5O4/c28-27(29,30)17-10-31-24(32-11-17)16-12-34(13-16)20-3-1-2-4-22(20)39-18-5-6-19-15(9-18)14-35(26(19)38)21-7-8-23(36)33-25(21)37/h5-6,9-11,16,20-22H,1-4,7-8,12-14H2,(H,33,36,37)/t20?,21?,22-/m0/s1.

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

3-[3-oxo-6-[(1S)-2-[3-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 543.55 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[(1S)-2-[3-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).