4-[4-(4-formylcyclohexa-1,3-dien-1-yl)-3-sulfanylidenespiro[2,4-diazabicyclo[4.1.0]heptane-5,1'-cyclobutane]-2-yl]-2-(trifluoromethyl)benzonitrile

C23H20F3N3OS — CID 143673850

About 4-[4-(4-formylcyclohexa-1,3-dien-1-yl)-3-sulfanylidenespiro[2,4-diazabicyclo[4.1.0]heptane-5,1'-cyclobutane]-2-yl]-2-(trifluoromethyl)benzonitrile

4-[4-(4-formylcyclohexa-1,3-dien-1-yl)-3-sulfanylidenespiro[2,4-diazabicyclo[4.1.0]heptane-5,1'-cyclobutane]-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 143673850) has the molecular formula C23H20F3N3OS and a molecular weight of 443.49 g/mol. Its IUPAC name is 4-[4-(4-formylcyclohexa-1,3-dien-1-yl)-3-sulfanylidenespiro[2,4-diazabicyclo[4.1.0]heptane-5,1'-cyclobutane]-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-(4-formylcyclohexa-1,3-dien-1-yl)-3-sulfanylidenespiro[2,4-diazabicyclo[4.1.0]heptane-5,1'-cyclobutane]-2-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 143673850
• Molecular Formula: C23H20F3N3OS
• Molecular Weight: 443.49 g/mol
• Exact Mass: 443.13
• IUPAC Name: 4-[4-(4-formylcyclohexa-1,3-dien-1-yl)-3-sulfanylidenespiro[2,4-diazabicyclo[4.1.0]heptane-5,1'-cyclobutane]-2-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: N#Cc1ccc(N2C(=S)N(C3=CC=C(C=O)CC3)C3(CCC3)C3CC32)cc1C(F)(F)F
• InChI: InChI=1S/C23H20F3N3OS/c24-23(25,26)18-10-17(7-4-15(18)12-27)28-20-11-19(20)22(8-1-9-22)29(21(28)31)16-5-2-14(13-30)3-6-16/h2,4-5,7,10,13,19-20H,1,3,6,8-9,11H2
• InChIKey: OFVMDJGZHBFUDG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 47.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.49
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-formylcyclohexa-1,3-dien-1-yl)-3-sulfanylidenespiro[2,4-diazabicyclo[4.1.0]heptane-5,1'-cyclobutane]-2-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4-(4-formylcyclohexa-1,3-dien-1-yl)-3-sulfanylidenespiro[2,4-diazabicyclo[4.1.0]heptane-5,1'-cyclobutane]-2-yl]-2-(trifluoromethyl)benzonitrile (CID 143673850) is 4-[4-(4-formylcyclohexa-1,3-dien-1-yl)-3-sulfanylidenespiro[2,4-diazabicyclo[4.1.0]heptane-5,1'-cyclobutane]-2-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4-(4-formylcyclohexa-1,3-dien-1-yl)-3-sulfanylidenespiro[2,4-diazabicyclo[4.1.0]heptane-5,1'-cyclobutane]-2-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4-(4-formylcyclohexa-1,3-dien-1-yl)-3-sulfanylidenespiro[2,4-diazabicyclo[4.1.0]heptane-5,1'-cyclobutane]-2-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=S)N(C3=CC=C(C=O)CC3)C3(CCC3)C3CC32)cc1C(F)(F)F.

What is the InChIKey of 4-[4-(4-formylcyclohexa-1,3-dien-1-yl)-3-sulfanylidenespiro[2,4-diazabicyclo[4.1.0]heptane-5,1'-cyclobutane]-2-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is OFVMDJGZHBFUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3OS/c24-23(25,26)18-10-17(7-4-15(18)12-27)28-20-11-19(20)22(8-1-9-22)29(21(28)31)16-5-2-14(13-30)3-6-16/h2,4-5,7,10,13,19-20H,1,3,6,8-9,11H2.

What are the key properties of 4-[4-(4-formylcyclohexa-1,3-dien-1-yl)-3-sulfanylidenespiro[2,4-diazabicyclo[4.1.0]heptane-5,1'-cyclobutane]-2-yl]-2-(trifluoromethyl)benzonitrile?

4-[4-(4-formylcyclohexa-1,3-dien-1-yl)-3-sulfanylidenespiro[2,4-diazabicyclo[4.1.0]heptane-5,1'-cyclobutane]-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 443.49 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-formylcyclohexa-1,3-dien-1-yl)-3-sulfanylidenespiro[2,4-diazabicyclo[4.1.0]heptane-5,1'-cyclobutane]-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143673850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).