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

C38H41F3N6O4S — CID 162651014

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

3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]propyl 2-(1-adamantyl)acetate (PubChem CID 162651014) has the molecular formula C38H41F3N6O4S and a molecular weight of 734.85 g/mol. Its IUPAC name is 3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]propyl 2-(1-adamantyl)acetate.

Molecular Properties

• Compound Name: 3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]propyl 2-(1-adamantyl)acetate
• PubChem CID: 162651014
• Molecular Formula: C38H41F3N6O4S
• Molecular Weight: 734.85 g/mol
• Exact Mass: 734.29
• IUPAC Name: 3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]propyl 2-(1-adamantyl)acetate
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1ccc(-n2cc(COCCCOC(=O)CC34CC5CC(CC(C5)C3)C4)nn2)cc1
• InChI: InChI=1S/C38H41F3N6O4S/c1-36(2)34(49)47(31-9-6-28(20-42)32(15-31)38(39,40)41)35(52)45(36)21-24-4-7-30(8-5-24)46-22-29(43-44-46)23-50-10-3-11-51-33(48)19-37-16-25-12-26(17-37)14-27(13-25)18-37/h4-9,15,22,25-27H,3,10-14,16-19,21,23H2,1-2H3
• InChIKey: UZQHQJCBLCYLJF-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 113.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.85
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]propyl 2-(1-adamantyl)acetate (CID 162651014) is 3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]propyl 2-(1-adamantyl)acetate.

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

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

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

The InChIKey is UZQHQJCBLCYLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N6O4S/c1-36(2)34(49)47(31-9-6-28(20-42)32(15-31)38(39,40)41)35(52)45(36)21-24-4-7-30(8-5-24)46-22-29(43-44-46)23-50-10-3-11-51-33(48)19-37-16-25-12-26(17-37)14-27(13-25)18-37/h4-9,15,22,25-27H,3,10-14,16-19,21,23H2,1-2H3.

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

3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]propyl 2-(1-adamantyl)acetate has a molecular weight of 734.85 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]propyl 2-(1-adamantyl)acetate is sourced from PubChem (CID 162651014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).