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

C31H23Cl2F3N4O4S2 — CID 43848680

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

N-(3,4-dichlorophenyl)-2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 43848680) has the molecular formula C31H23Cl2F3N4O4S2 and a molecular weight of 707.58 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 43848680
• Molecular Formula: C31H23Cl2F3N4O4S2
• Molecular Weight: 707.58 g/mol
• Exact Mass: 706.05
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: CN(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1
• InChI: InChI=1S/C31H23Cl2F3N4O4S2/c1-38(2)17-10-7-15(8-11-17)23-24-25(28(43)40(27(24)42)21-6-4-3-5-18(21)31(34,35)36)45-29-26(23)46-30(44)39(29)14-22(41)37-16-9-12-19(32)20(33)13-16/h3-13,23-25H,14H2,1-2H3,(H,37,41)
• InChIKey: RARSJXCRAGIFOJ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.58
LogP ≤ 5	6.74
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 N-(3,4-dichlorophenyl)-2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 43848680) is N-(3,4-dichlorophenyl)-2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

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

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is CN(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1.

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

The InChIKey is RARSJXCRAGIFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2F3N4O4S2/c1-38(2)17-10-7-15(8-11-17)23-24-25(28(43)40(27(24)42)21-6-4-3-5-18(21)31(34,35)36)45-29-26(23)46-30(44)39(29)14-22(41)37-16-9-12-19(32)20(33)13-16/h3-13,23-25H,14H2,1-2H3,(H,37,41).

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

N-(3,4-dichlorophenyl)-2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 707.58 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 43848680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).