2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide

C37H30F3N3O4S2 — CID 43848655

About 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide

2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (PubChem CID 43848655) has the molecular formula C37H30F3N3O4S2 and a molecular weight of 701.79 g/mol. Its IUPAC name is 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
• PubChem CID: 43848655
• Molecular Formula: C37H30F3N3O4S2
• Molecular Weight: 701.79 g/mol
• Exact Mass: 701.16
• IUPAC Name: 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
• SMILES: CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc5ccccc5c4)c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1
• InChI: InChI=1S/C37H30F3N3O4S2/c1-36(2,3)23-15-12-21(13-16-23)28-29-30(33(46)43(32(29)45)26-11-7-6-10-25(26)37(38,39)40)48-34-31(28)49-35(47)42(34)19-27(44)41-24-17-14-20-8-4-5-9-22(20)18-24/h4-18,28-30H,19H2,1-3H3,(H,41,44)
• InChIKey: LOURSMZEGGSTAI-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.79
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

The IUPAC name of 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (CID 43848655) is 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide.

What is the SMILES notation for 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

The canonical SMILES for 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide is CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc5ccccc5c4)c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1.

What is the InChIKey of 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

The InChIKey is LOURSMZEGGSTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F3N3O4S2/c1-36(2,3)23-15-12-21(13-16-23)28-29-30(33(46)43(32(29)45)26-11-7-6-10-25(26)37(38,39)40)48-34-31(28)49-35(47)42(34)19-27(44)41-24-17-14-20-8-4-5-9-22(20)18-24/h4-18,28-30H,19H2,1-3H3,(H,41,44).

What are the key properties of 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide has a molecular weight of 701.79 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 43848655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).