3-[3-[5-(7-formyl-2-azaspiro[3.5]nonan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile

C29H28F3N3O2 — CID 174256273

About 3-[3-[5-(7-formyl-2-azaspiro[3.5]nonan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile

3-[3-[5-(7-formyl-2-azaspiro[3.5]nonan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile (PubChem CID 174256273) has the molecular formula C29H28F3N3O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 3-[3-[5-(7-formyl-2-azaspiro[3.5]nonan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-[5-(7-formyl-2-azaspiro[3.5]nonan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile
• PubChem CID: 174256273
• Molecular Formula: C29H28F3N3O2
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.21
• IUPAC Name: 3-[3-[5-(7-formyl-2-azaspiro[3.5]nonan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile
• SMILES: N#CC1CC(c2cccc(N3Cc4c(cc(N5CC6(CCC(C=O)CC6)C5)cc4C(F)(F)F)C3=O)c2)C1
• InChI: InChI=1S/C29H28F3N3O2/c30-29(31,32)26-12-23(34-16-28(17-34)6-4-18(15-36)5-7-28)11-24-25(26)14-35(27(24)37)22-3-1-2-20(10-22)21-8-19(9-21)13-33/h1-3,10-12,15,18-19,21H,4-9,14,16-17H2
• InChIKey: CYUYFUNDMVKZHQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 64.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(7-formyl-2-azaspiro[3.5]nonan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile?

The IUPAC name of 3-[3-[5-(7-formyl-2-azaspiro[3.5]nonan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile (CID 174256273) is 3-[3-[5-(7-formyl-2-azaspiro[3.5]nonan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[3-[5-(7-formyl-2-azaspiro[3.5]nonan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile?

The canonical SMILES for 3-[3-[5-(7-formyl-2-azaspiro[3.5]nonan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile is N#CC1CC(c2cccc(N3Cc4c(cc(N5CC6(CCC(C=O)CC6)C5)cc4C(F)(F)F)C3=O)c2)C1.

What is the InChIKey of 3-[3-[5-(7-formyl-2-azaspiro[3.5]nonan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile?

The InChIKey is CYUYFUNDMVKZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O2/c30-29(31,32)26-12-23(34-16-28(17-34)6-4-18(15-36)5-7-28)11-24-25(26)14-35(27(24)37)22-3-1-2-20(10-22)21-8-19(9-21)13-33/h1-3,10-12,15,18-19,21H,4-9,14,16-17H2.

What are the key properties of 3-[3-[5-(7-formyl-2-azaspiro[3.5]nonan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile?

3-[3-[5-(7-formyl-2-azaspiro[3.5]nonan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile has a molecular weight of 507.56 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-(7-formyl-2-azaspiro[3.5]nonan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 174256273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).