4-[3-[2-[2-[4-[7-(1-adamantyl)-6-oxoheptyl]triazol-1-yl]oxyethoxy]ethoxymethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C37H47F3N6O5S — CID 171351446

About 4-[3-[2-[2-[4-[7-(1-adamantyl)-6-oxoheptyl]triazol-1-yl]oxyethoxy]ethoxymethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[2-[2-[4-[7-(1-adamantyl)-6-oxoheptyl]triazol-1-yl]oxyethoxy]ethoxymethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 171351446) has the molecular formula C37H47F3N6O5S and a molecular weight of 744.88 g/mol. Its IUPAC name is 4-[3-[2-[2-[4-[7-(1-adamantyl)-6-oxoheptyl]triazol-1-yl]oxyethoxy]ethoxymethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[4-[7-(1-adamantyl)-6-oxoheptyl]triazol-1-yl]oxyethoxy]ethoxymethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 171351446
• Molecular Formula: C37H47F3N6O5S
• Molecular Weight: 744.88 g/mol
• Exact Mass: 744.33
• IUPAC Name: 4-[3-[2-[2-[4-[7-(1-adamantyl)-6-oxoheptyl]triazol-1-yl]oxyethoxy]ethoxymethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1COCCOCCOn1cc(CCCCCC(=O)CC23CC4CC(CC(C4)C2)C3)nn1
• InChI: InChI=1S/C37H47F3N6O5S/c1-35(2)33(48)46(30-9-8-28(22-41)32(17-30)37(38,39)40)34(52)44(35)24-50-11-10-49-12-13-51-45-23-29(42-43-45)6-4-3-5-7-31(47)21-36-18-25-14-26(19-36)16-27(15-25)20-36/h8-9,17,23,25-27H,3-7,10-16,18-21,24H2,1-2H3
• InChIKey: SUEHWCIGDAELEE-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 122.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.88
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[4-[7-(1-adamantyl)-6-oxoheptyl]triazol-1-yl]oxyethoxy]ethoxymethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[2-[2-[4-[7-(1-adamantyl)-6-oxoheptyl]triazol-1-yl]oxyethoxy]ethoxymethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 171351446) is 4-[3-[2-[2-[4-[7-(1-adamantyl)-6-oxoheptyl]triazol-1-yl]oxyethoxy]ethoxymethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[2-[2-[4-[7-(1-adamantyl)-6-oxoheptyl]triazol-1-yl]oxyethoxy]ethoxymethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[2-[2-[4-[7-(1-adamantyl)-6-oxoheptyl]triazol-1-yl]oxyethoxy]ethoxymethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1COCCOCCOn1cc(CCCCCC(=O)CC23CC4CC(CC(C4)C2)C3)nn1.

What is the InChIKey of 4-[3-[2-[2-[4-[7-(1-adamantyl)-6-oxoheptyl]triazol-1-yl]oxyethoxy]ethoxymethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is SUEHWCIGDAELEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F3N6O5S/c1-35(2)33(48)46(30-9-8-28(22-41)32(17-30)37(38,39)40)34(52)44(35)24-50-11-10-49-12-13-51-45-23-29(42-43-45)6-4-3-5-7-31(47)21-36-18-25-14-26(19-36)16-27(15-25)20-36/h8-9,17,23,25-27H,3-7,10-16,18-21,24H2,1-2H3.

What are the key properties of 4-[3-[2-[2-[4-[7-(1-adamantyl)-6-oxoheptyl]triazol-1-yl]oxyethoxy]ethoxymethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[2-[2-[4-[7-(1-adamantyl)-6-oxoheptyl]triazol-1-yl]oxyethoxy]ethoxymethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 744.88 g/mol, XLogP of 6.28, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[4-[7-(1-adamantyl)-6-oxoheptyl]triazol-1-yl]oxyethoxy]ethoxymethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171351446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).