3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]propoxy]-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]propanamide

C44H38F5N5O5S — CID 161014518

About 3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]propoxy]-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]propanamide

3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]propoxy]-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]propanamide (PubChem CID 161014518) has the molecular formula C44H38F5N5O5S and a molecular weight of 843.87 g/mol. Its IUPAC name is 3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]propoxy]-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]propoxy]-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]propanamide
• PubChem CID: 161014518
• Molecular Formula: C44H38F5N5O5S
• Molecular Weight: 843.87 g/mol
• Exact Mass: 843.25
• IUPAC Name: 3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]propoxy]-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]propanamide
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCCOCCC(=O)NCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)c(F)c1
• InChI: InChI=1S/C44H38F5N5O5S/c1-43(2)41(57)53(29-12-11-27(23-50)33(21-29)44(47,48)49)42(60)54(43)30-13-14-37(34(46)22-30)59-17-4-16-58-18-15-38(56)51-24-25-7-9-26(10-8-25)40-31-5-3-6-36(55)32-19-28(45)20-35(52-40)39(31)32/h7-14,19-22,52H,3-6,15-18,24H2,1-2H3,(H,51,56)
• InChIKey: TXNZESGHPUCPKR-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 127.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.87
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]propoxy]-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]propanamide?

The IUPAC name of 3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]propoxy]-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]propanamide (CID 161014518) is 3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]propoxy]-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]propanamide.

What is the SMILES notation for 3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]propoxy]-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]propanamide?

The canonical SMILES for 3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]propoxy]-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]propanamide is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCCOCCC(=O)NCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)c(F)c1.

What is the InChIKey of 3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]propoxy]-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]propanamide?

The InChIKey is TXNZESGHPUCPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F5N5O5S/c1-43(2)41(57)53(29-12-11-27(23-50)33(21-29)44(47,48)49)42(60)54(43)30-13-14-37(34(46)22-30)59-17-4-16-58-18-15-38(56)51-24-25-7-9-26(10-8-25)40-31-5-3-6-36(55)32-19-28(45)20-35(52-40)39(31)32/h7-14,19-22,52H,3-6,15-18,24H2,1-2H3,(H,51,56).

What are the key properties of 3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]propoxy]-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]propanamide?

3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]propoxy]-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]propanamide has a molecular weight of 843.87 g/mol, XLogP of 8.93, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]propoxy]-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 161014518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).