2-[8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C34H31F3N4O4S2 — CID 43846766

About 2-[8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 43846766) has the molecular formula C34H31F3N4O4S2 and a molecular weight of 680.77 g/mol. Its IUPAC name is 2-[8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 43846766
• Molecular Formula: C34H31F3N4O4S2
• Molecular Weight: 680.77 g/mol
• Exact Mass: 680.17
• IUPAC Name: 2-[8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCN(CC)c1ccc(C2c3sc(=O)n(CC(=O)Nc4cccc(C(F)(F)F)c4)c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C34H31F3N4O4S2/c1-4-39(5-2)23-15-11-20(12-16-23)26-27-28(31(44)41(30(27)43)24-13-9-19(3)10-14-24)46-32-29(26)47-33(45)40(32)18-25(42)38-22-8-6-7-21(17-22)34(35,36)37/h6-17,26-28H,4-5,18H2,1-3H3,(H,38,42)
• InChIKey: BUUIWCMZJGFESC-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.77
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 43846766) is 2-[8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is CCN(CC)c1ccc(C2c3sc(=O)n(CC(=O)Nc4cccc(C(F)(F)F)c4)c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1.

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

The InChIKey is BUUIWCMZJGFESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N4O4S2/c1-4-39(5-2)23-15-11-20(12-16-23)26-27-28(31(44)41(30(27)43)24-13-9-19(3)10-14-24)46-32-29(26)47-33(45)40(32)18-25(42)38-22-8-6-7-21(17-22)34(35,36)37/h6-17,26-28H,4-5,18H2,1-3H3,(H,38,42).

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

2-[8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 680.77 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 43846766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).