(8R)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

C24H17F3N4O5S2 — CID 43846518

About (8R)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

(8R)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (PubChem CID 43846518) has the molecular formula C24H17F3N4O5S2 and a molecular weight of 562.55 g/mol. Its IUPAC name is (8R)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

Molecular Properties

• Compound Name: (8R)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• PubChem CID: 43846518
• Molecular Formula: C24H17F3N4O5S2
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.06
• IUPAC Name: (8R)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• SMILES: NC(=O)N1C(=O)C2Sc3c(sc(=O)n3CC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](c3ccccc3)C2C1=O
• InChI: InChI=1S/C24H17F3N4O5S2/c25-24(26,27)12-7-4-8-13(9-12)29-14(32)10-30-21-18(38-23(30)36)15(11-5-2-1-3-6-11)16-17(37-21)20(34)31(19(16)33)22(28)35/h1-9,15-17H,10H2,(H2,28,35)(H,29,32)/t15-,16?,17?/m0/s1
• InChIKey: BTKLYWOJMYZSGE-GTPINHCMSA-N
• XLogP: 3.24
• TPSA: 131.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	3.24
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 (8R)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The IUPAC name of (8R)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (CID 43846518) is (8R)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

What is the SMILES notation for (8R)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The canonical SMILES for (8R)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is NC(=O)N1C(=O)C2Sc3c(sc(=O)n3CC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](c3ccccc3)C2C1=O.

What is the InChIKey of (8R)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The InChIKey is BTKLYWOJMYZSGE-GTPINHCMSA-N. The full InChI is InChI=1S/C24H17F3N4O5S2/c25-24(26,27)12-7-4-8-13(9-12)29-14(32)10-30-21-18(38-23(30)36)15(11-5-2-1-3-6-11)16-17(37-21)20(34)31(19(16)33)22(28)35/h1-9,15-17H,10H2,(H2,28,35)(H,29,32)/t15-,16?,17?/m0/s1.

What are the key properties of (8R)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

(8R)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide has a molecular weight of 562.55 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is sourced from PubChem (CID 43846518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).