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

C30H22F3N3O6S2 — CID 43852606

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

2-[2-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 43852606) has the molecular formula C30H22F3N3O6S2 and a molecular weight of 641.65 g/mol. Its IUPAC name is 2-[2-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 43852606
• Molecular Formula: C30H22F3N3O6S2
• Molecular Weight: 641.65 g/mol
• Exact Mass: 641.09
• IUPAC Name: 2-[2-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4ccccc4OCC(=O)Nc4ccccc4C(F)(F)F)C3C2=O)cc1
• InChI: InChI=1S/C30H22F3N3O6S2/c1-41-16-12-10-15(11-13-16)36-27(38)23-22(24-26(35-29(40)44-24)43-25(23)28(36)39)17-6-2-5-9-20(17)42-14-21(37)34-19-8-4-3-7-18(19)30(31,32)33/h2-13,22-23,25H,14H2,1H3,(H,34,37)(H,35,40)
• InChIKey: KQHIMECNENQYMH-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[2-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 43852606) is 2-[2-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[2-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4ccccc4OCC(=O)Nc4ccccc4C(F)(F)F)C3C2=O)cc1.

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

The InChIKey is KQHIMECNENQYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N3O6S2/c1-41-16-12-10-15(11-13-16)36-27(38)23-22(24-26(35-29(40)44-24)43-25(23)28(36)39)17-6-2-5-9-20(17)42-14-21(37)34-19-8-4-3-7-18(19)30(31,32)33/h2-13,22-23,25H,14H2,1H3,(H,34,37)(H,35,40).

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

2-[2-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 641.65 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 43852606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).