4-[3-[3-fluoro-4-[2-[2-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C42H36F5N5O4S — CID 157064313

About 4-[3-[3-fluoro-4-[2-[2-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[3-fluoro-4-[2-[2-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 157064313) has the molecular formula C42H36F5N5O4S and a molecular weight of 801.84 g/mol. Its IUPAC name is 4-[3-[3-fluoro-4-[2-[2-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[3-fluoro-4-[2-[2-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 157064313
• Molecular Formula: C42H36F5N5O4S
• Molecular Weight: 801.84 g/mol
• Exact Mass: 801.24
• IUPAC Name: 4-[3-[3-fluoro-4-[2-[2-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]ethoxy]ethoxy]phenyl]-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)N1c1ccc(OCCOCCNCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)c(F)c1
• InChI: InChI=1S/C42H36F5N5O4S/c1-41(2)39(54)51(28-11-10-26(22-48)32(20-28)42(45,46)47)40(57)52(41)29-12-13-36(33(44)21-29)56-17-16-55-15-14-49-23-24-6-8-25(9-7-24)38-30-4-3-5-35(53)31-18-27(43)19-34(50-38)37(30)31/h6-13,18-21,49-50H,3-5,14-17,23H2,1-2H3
• InChIKey: ABRRCJWDSQWGJE-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 110.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.84
LogP ≤ 5	8.62
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 4-[3-[3-fluoro-4-[2-[2-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[3-fluoro-4-[2-[2-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 157064313) is 4-[3-[3-fluoro-4-[2-[2-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[3-fluoro-4-[2-[2-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[3-fluoro-4-[2-[2-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]ethoxy]ethoxy]phenyl]-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)N1c1ccc(OCCOCCNCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)c(F)c1.

What is the InChIKey of 4-[3-[3-fluoro-4-[2-[2-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is ABRRCJWDSQWGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F5N5O4S/c1-41(2)39(54)51(28-11-10-26(22-48)32(20-28)42(45,46)47)40(57)52(41)29-12-13-36(33(44)21-29)56-17-16-55-15-14-49-23-24-6-8-25(9-7-24)38-30-4-3-5-35(53)31-18-27(43)19-34(50-38)37(30)31/h6-13,18-21,49-50H,3-5,14-17,23H2,1-2H3.

What are the key properties of 4-[3-[3-fluoro-4-[2-[2-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[3-fluoro-4-[2-[2-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 801.84 g/mol, XLogP of 8.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-fluoro-4-[2-[2-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 157064313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).