2-[2-[[1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]ethyl 2-(1-adamantyl)acetate

C36H45F3N6O5S — CID 162666955

About 2-[2-[[1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]ethyl 2-(1-adamantyl)acetate

2-[2-[[1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]ethyl 2-(1-adamantyl)acetate (PubChem CID 162666955) has the molecular formula C36H45F3N6O5S and a molecular weight of 730.85 g/mol. Its IUPAC name is 2-[2-[[1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]ethyl 2-(1-adamantyl)acetate.

Molecular Properties

• Compound Name: 2-[2-[[1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]ethyl 2-(1-adamantyl)acetate
• PubChem CID: 162666955
• Molecular Formula: C36H45F3N6O5S
• Molecular Weight: 730.85 g/mol
• Exact Mass: 730.31
• IUPAC Name: 2-[2-[[1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]ethyl 2-(1-adamantyl)acetate
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCn1cc(COCCOCCOC(=O)CC23CC4CC(CC(C4)C2)C3)nn1
• InChI: InChI=1S/C36H45F3N6O5S/c1-34(2)32(47)45(29-6-5-27(21-40)30(16-29)36(37,38)39)33(51)44(34)8-4-3-7-43-22-28(41-42-43)23-49-10-9-48-11-12-50-31(46)20-35-17-24-13-25(18-35)15-26(14-24)19-35/h5-6,16,22,24-26H,3-4,7-15,17-20,23H2,1-2H3
• InChIKey: YFSHDVMWPCRLHE-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 122.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.85
LogP ≤ 5	6.04
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 2-[2-[[1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]ethyl 2-(1-adamantyl)acetate?

The IUPAC name of 2-[2-[[1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]ethyl 2-(1-adamantyl)acetate (CID 162666955) is 2-[2-[[1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]ethyl 2-(1-adamantyl)acetate.

What is the SMILES notation for 2-[2-[[1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]ethyl 2-(1-adamantyl)acetate?

The canonical SMILES for 2-[2-[[1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]ethyl 2-(1-adamantyl)acetate is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCn1cc(COCCOCCOC(=O)CC23CC4CC(CC(C4)C2)C3)nn1.

What is the InChIKey of 2-[2-[[1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]ethyl 2-(1-adamantyl)acetate?

The InChIKey is YFSHDVMWPCRLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N6O5S/c1-34(2)32(47)45(29-6-5-27(21-40)30(16-29)36(37,38)39)33(51)44(34)8-4-3-7-43-22-28(41-42-43)23-49-10-9-48-11-12-50-31(46)20-35-17-24-13-25(18-35)15-26(14-24)19-35/h5-6,16,22,24-26H,3-4,7-15,17-20,23H2,1-2H3.

What are the key properties of 2-[2-[[1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]ethyl 2-(1-adamantyl)acetate?

2-[2-[[1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]ethyl 2-(1-adamantyl)acetate has a molecular weight of 730.85 g/mol, XLogP of 6.04, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]ethyl 2-(1-adamantyl)acetate is sourced from PubChem (CID 162666955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).