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

C29H18BrF4N3O4S2 — CID 43848843

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

2-[8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 43848843) has the molecular formula C29H18BrF4N3O4S2 and a molecular weight of 692.51 g/mol. Its IUPAC name is 2-[8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 43848843
• Molecular Formula: C29H18BrF4N3O4S2
• Molecular Weight: 692.51 g/mol
• Exact Mass: 690.99
• IUPAC Name: 2-[8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(Cn1c2c(sc1=O)C(c1cccc(Br)c1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C29H18BrF4N3O4S2/c30-15-5-3-4-14(12-15)21-22-23(26(40)37(25(22)39)17-10-8-16(31)9-11-17)42-27-24(21)43-28(41)36(27)13-20(38)35-19-7-2-1-6-18(19)29(32,33)34/h1-12,21-23H,13H2,(H,35,38)
• InChIKey: HGPODWBIZQZHAY-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.51
LogP ≤ 5	6.26
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-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 43848843) is 2-[8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(Cn1c2c(sc1=O)C(c1cccc(Br)c1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)Nc1ccccc1C(F)(F)F.

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

The InChIKey is HGPODWBIZQZHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BrF4N3O4S2/c30-15-5-3-4-14(12-15)21-22-23(26(40)37(25(22)39)17-10-8-16(31)9-11-17)42-27-24(21)43-28(41)36(27)13-20(38)35-19-7-2-1-6-18(19)29(32,33)34/h1-12,21-23H,13H2,(H,35,38).

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

2-[8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 692.51 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 43848843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).