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

C42H33F5N6O4S — CID 159642115

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

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[3-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-3-oxopropyl]benzamide (PubChem CID 159642115) has the molecular formula C42H33F5N6O4S and a molecular weight of 812.82 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[3-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[3-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-3-oxopropyl]benzamide
• PubChem CID: 159642115
• Molecular Formula: C42H33F5N6O4S
• Molecular Weight: 812.82 g/mol
• Exact Mass: 812.22
• IUPAC Name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[3-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-3-oxopropyl]benzamide
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)NCCC(=O)NCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)c(F)c1
• InChI: InChI=1S/C42H33F5N6O4S/c1-41(2)39(57)52(26-11-10-24(20-48)31(18-26)42(45,46)47)40(58)53(41)27-12-13-28(32(44)19-27)38(56)49-15-14-35(55)50-21-22-6-8-23(9-7-22)37-29-4-3-5-34(54)30-16-25(43)17-33(51-37)36(29)30/h6-13,16-19,51H,3-5,14-15,21H2,1-2H3,(H,49,56)(H,50,55)
• InChIKey: MQMJANQVNHXNKZ-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 138.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.82
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[3-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-3-oxopropyl]benzamide?

The IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[3-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-3-oxopropyl]benzamide (CID 159642115) is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[3-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-3-oxopropyl]benzamide.

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

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

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

The InChIKey is MQMJANQVNHXNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33F5N6O4S/c1-41(2)39(57)52(26-11-10-24(20-48)31(18-26)42(45,46)47)40(58)53(41)27-12-13-28(32(44)19-27)38(56)49-15-14-35(55)50-21-22-6-8-23(9-7-22)37-29-4-3-5-34(54)30-16-25(43)17-33(51-37)36(29)30/h6-13,16-19,51H,3-5,14-15,21H2,1-2H3,(H,49,56)(H,50,55).

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

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[3-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-3-oxopropyl]benzamide has a molecular weight of 812.82 g/mol, XLogP of 7.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[3-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 159642115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).