3-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C21H23F3N4O3 — CID 167714578

About 3-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167714578) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 3-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167714578
• Molecular Formula: C21H23F3N4O3
• Molecular Weight: 436.43 g/mol
• Exact Mass: 436.17
• IUPAC Name: 3-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cccc(CNC4(C(F)(F)F)CC5(CNC5)C4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C21H23F3N4O3/c22-21(23,24)20(8-19(9-20)10-25-11-19)26-6-12-2-1-3-13-7-28(18(31)16(12)13)14-4-5-15(29)27-17(14)30/h1-3,14,25-26H,4-11H2,(H,27,29,30)
• InChIKey: GTXTUNUACMSVGG-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.43
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	3
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-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167714578) is 3-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CNC4(C(F)(F)F)CC5(CNC5)C4)c3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GTXTUNUACMSVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c22-21(23,24)20(8-19(9-20)10-25-11-19)26-6-12-2-1-3-13-7-28(18(31)16(12)13)14-4-5-15(29)27-17(14)30/h1-3,14,25-26H,4-11H2,(H,27,29,30).

What are the key properties of 3-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 436.43 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167714578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).