2-[(1R,8R,9R)-8-(4-methoxyphenyl)-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

C31H24F3N3O5S2 — CID 19247270

About 2-[(1R,8R,9R)-8-(4-methoxyphenyl)-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-[(1R,8R,9R)-8-(4-methoxyphenyl)-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 19247270) has the molecular formula C31H24F3N3O5S2 and a molecular weight of 639.68 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(4-methoxyphenyl)-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-[(1R,8R,9R)-8-(4-methoxyphenyl)-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: 19247270
• Molecular Formula: C31H24F3N3O5S2
• Molecular Weight: 639.68 g/mol
• Exact Mass: 639.11
• IUPAC Name: 2-[(1R,8R,9R)-8-(4-methoxyphenyl)-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: COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4cccc(C(F)(F)F)c4)c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C31H24F3N3O5S2/c1-16-6-10-20(11-7-16)37-27(39)24-23(17-8-12-21(42-2)13-9-17)26-29(43-25(24)28(37)40)36(30(41)44-26)15-22(38)35-19-5-3-4-18(14-19)31(32,33)34/h3-14,23-25H,15H2,1-2H3,(H,35,38)/t23-,24-,25+/m0/s1
• InChIKey: BENVFWJYKJEAAO-CCDWMCETSA-N
• XLogP: 5.68
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.68
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
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-[(1R,8R,9R)-8-(4-methoxyphenyl)-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-[(1R,8R,9R)-8-(4-methoxyphenyl)-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 19247270) is 2-[(1R,8R,9R)-8-(4-methoxyphenyl)-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-[(1R,8R,9R)-8-(4-methoxyphenyl)-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-[(1R,8R,9R)-8-(4-methoxyphenyl)-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 COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4cccc(C(F)(F)F)c4)c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1.

What is the InChIKey of 2-[(1R,8R,9R)-8-(4-methoxyphenyl)-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 BENVFWJYKJEAAO-CCDWMCETSA-N. The full InChI is InChI=1S/C31H24F3N3O5S2/c1-16-6-10-20(11-7-16)37-27(39)24-23(17-8-12-21(42-2)13-9-17)26-29(43-25(24)28(37)40)36(30(41)44-26)15-22(38)35-19-5-3-4-18(14-19)31(32,33)34/h3-14,23-25H,15H2,1-2H3,(H,35,38)/t23-,24-,25+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-8-(4-methoxyphenyl)-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-[(1R,8R,9R)-8-(4-methoxyphenyl)-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 639.68 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8-(4-methoxyphenyl)-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 19247270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).