2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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

C31H24ClF3N4O4S2 — CID 43847195

About 2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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 43847195) has the molecular formula C31H24ClF3N4O4S2 and a molecular weight of 673.14 g/mol. Its IUPAC name is 2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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: 43847195
• Molecular Formula: C31H24ClF3N4O4S2
• Molecular Weight: 673.14 g/mol
• Exact Mass: 672.09
• IUPAC Name: 2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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: CN(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C31H24ClF3N4O4S2/c1-37(2)18-11-7-16(8-12-18)23-24-25(28(42)39(27(24)41)19-13-9-17(32)10-14-19)44-29-26(23)45-30(43)38(29)15-22(40)36-21-6-4-3-5-20(21)31(33,34)35/h3-14,23-25H,15H2,1-2H3,(H,36,40)
• InChIKey: JEHDMBOZJKAIMJ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.14
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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 43847195) is 2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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 CN(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1.

What is the InChIKey of 2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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 JEHDMBOZJKAIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF3N4O4S2/c1-37(2)18-11-7-16(8-12-18)23-24-25(28(42)39(27(24)41)19-13-9-17(32)10-14-19)44-29-26(23)45-30(43)38(29)15-22(40)36-21-6-4-3-5-20(21)31(33,34)35/h3-14,23-25H,15H2,1-2H3,(H,36,40).

What are the key properties of 2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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 673.14 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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 43847195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).