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

C45H55F3N6O8S — CID 162649298

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

2-[2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate (PubChem CID 162649298) has the molecular formula C45H55F3N6O8S and a molecular weight of 897.03 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate
• PubChem CID: 162649298
• Molecular Formula: C45H55F3N6O8S
• Molecular Weight: 897.03 g/mol
• Exact Mass: 896.38
• IUPAC Name: 2-[2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1ccc(-n2cc(COCCOCCOCCOCCOCCOC(=O)CC34CC5CC(CC(C5)C3)C4)nn2)cc1
• InChI: InChI=1S/C45H55F3N6O8S/c1-43(2)41(56)54(38-8-5-35(27-49)39(22-38)45(46,47)48)42(63)52(43)28-31-3-6-37(7-4-31)53-29-36(50-51-53)30-61-16-15-59-12-11-57-9-10-58-13-14-60-17-18-62-40(55)26-44-23-32-19-33(24-44)21-34(20-32)25-44/h3-8,22,29,32-34H,9-21,23-26,28,30H2,1-2H3
• InChIKey: DPVSACJWNMIILU-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 150.50 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.03
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 2-[2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate (CID 162649298) is 2-[2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate.

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

The canonical SMILES for 2-[2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1ccc(-n2cc(COCCOCCOCCOCCOCCOC(=O)CC34CC5CC(CC(C5)C3)C4)nn2)cc1.

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

The InChIKey is DPVSACJWNMIILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55F3N6O8S/c1-43(2)41(56)54(38-8-5-35(27-49)39(22-38)45(46,47)48)42(63)52(43)28-31-3-6-37(7-4-31)53-29-36(50-51-53)30-61-16-15-59-12-11-57-9-10-58-13-14-60-17-18-62-40(55)26-44-23-32-19-33(24-44)21-34(20-32)25-44/h3-8,22,29,32-34H,9-21,23-26,28,30H2,1-2H3.

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

2-[2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate has a molecular weight of 897.03 g/mol, XLogP of 6.80, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate is sourced from PubChem (CID 162649298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).