2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-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

C31H24F3N5O6S2 — CID 19248451

About 2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-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-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-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 19248451) has the molecular formula C31H24F3N5O6S2 and a molecular weight of 683.69 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-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-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-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: 19248451
• Molecular Formula: C31H24F3N5O6S2
• Molecular Weight: 683.69 g/mol
• Exact Mass: 683.11
• IUPAC Name: 2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-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([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3S[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C31H24F3N5O6S2/c1-36(2)17-9-7-16(8-10-17)23-24-25(28(42)38(27(24)41)18-11-13-19(14-12-18)39(44)45)46-29-26(23)47-30(43)37(29)15-22(40)35-21-6-4-3-5-20(21)31(32,33)34/h3-14,23-25H,15H2,1-2H3,(H,35,40)/t23-,24-,25+/m0/s1
• InChIKey: XRZFERULJAIUGI-CCDWMCETSA-N
• XLogP: 5.34
• TPSA: 134.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.69
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-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-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-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 19248451) is 2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-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-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-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-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-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([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3S[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1.

What is the InChIKey of 2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-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 XRZFERULJAIUGI-CCDWMCETSA-N. The full InChI is InChI=1S/C31H24F3N5O6S2/c1-36(2)17-9-7-16(8-10-17)23-24-25(28(42)38(27(24)41)18-11-13-19(14-12-18)39(44)45)46-29-26(23)47-30(43)37(29)15-22(40)35-21-6-4-3-5-20(21)31(32,33)34/h3-14,23-25H,15H2,1-2H3,(H,35,40)/t23-,24-,25+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-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-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-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 683.69 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-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 19248451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).