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

C29H18BrClF3N3O5S2 — CID 43851988

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

2-[2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 43851988) has the molecular formula C29H18BrClF3N3O5S2 and a molecular weight of 724.96 g/mol. Its IUPAC name is 2-[2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 43851988
• Molecular Formula: C29H18BrClF3N3O5S2
• Molecular Weight: 724.96 g/mol
• Exact Mass: 722.95
• IUPAC Name: 2-[2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(Br)cc3)C(=O)C21)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H18BrClF3N3O5S2/c30-14-4-7-17(8-5-14)37-26(39)22-21(23-25(36-28(41)44-23)43-24(22)27(37)40)18-11-15(31)6-9-19(18)42-12-20(38)35-16-3-1-2-13(10-16)29(32,33)34/h1-11,21-22,24H,12H2,(H,35,38)(H,36,41)
• InChIKey: JYCFEAJVNGEJIK-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.96
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
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-[2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 43851988) is 2-[2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(Br)cc3)C(=O)C21)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is JYCFEAJVNGEJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BrClF3N3O5S2/c30-14-4-7-17(8-5-14)37-26(39)22-21(23-25(36-28(41)44-23)43-24(22)27(37)40)18-11-15(31)6-9-19(18)42-12-20(38)35-16-3-1-2-13(10-16)29(32,33)34/h1-11,21-22,24H,12H2,(H,35,38)(H,36,41).

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

2-[2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 724.96 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 43851988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).