2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide

C29H19BrF3N3O5S2 — CID 19255048

About 2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide

2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide (PubChem CID 19255048) has the molecular formula C29H19BrF3N3O5S2 and a molecular weight of 690.52 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
• PubChem CID: 19255048
• Molecular Formula: C29H19BrF3N3O5S2
• Molecular Weight: 690.52 g/mol
• Exact Mass: 688.99
• IUPAC Name: 2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
• SMILES: O=C(COc1ccc(Br)cc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]12)Nc1ccccc1
• InChI: InChI=1S/C29H19BrF3N3O5S2/c30-14-10-11-19(41-13-20(37)34-15-6-2-1-3-7-15)16(12-14)21-22-24(42-25-23(21)43-28(40)35-25)27(39)36(26(22)38)18-9-5-4-8-17(18)29(31,32)33/h1-12,21-22,24H,13H2,(H,34,37)(H,35,40)/t21-,22-,24+/m0/s1
• InChIKey: NURRORWOKMXKHY-WPFOTENUSA-N
• XLogP: 6.03
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.52
LogP ≤ 5	6.03
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-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide (CID 19255048) is 2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide is O=C(COc1ccc(Br)cc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]12)Nc1ccccc1.

What is the InChIKey of 2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide?

The InChIKey is NURRORWOKMXKHY-WPFOTENUSA-N. The full InChI is InChI=1S/C29H19BrF3N3O5S2/c30-14-10-11-19(41-13-20(37)34-15-6-2-1-3-7-15)16(12-14)21-22-24(42-25-23(21)43-28(40)35-25)27(39)36(26(22)38)18-9-5-4-8-17(18)29(31,32)33/h1-12,21-22,24H,13H2,(H,34,37)(H,35,40)/t21-,22-,24+/m0/s1.

What are the key properties of 2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide?

2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide has a molecular weight of 690.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 19255048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).