2-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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

C29H18ClF4N3O4S2 — CID 16558284

IUPAC2-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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
SMILESO=C(Cn1c2c(sc1=O)C(c1ccc(F)cc1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H18ClF4N3O4S2/c30-16-6-10-19(11-7-16)37-25(39)22-21(14-4-8-17(31)9-5-14)24-27(42-23(22)26(37)40)36(28(41)43-24)13-20(38)35-18-3-1-2-15(12-18)29(32,33)34/h1-12,21-23H,13H2,(H,35,38)
InChIKeyKANJBQMVUCAIRV-UHFFFAOYSA-N
MW648.06 g/mol
LogP6.16
Rot. Bonds5

About 2-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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 16558284) has the molecular formula C29H18ClF4N3O4S2 and a molecular weight of 648.06 g/mol. Its IUPAC name is 2-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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 Name2-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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 CID16558284
Molecular FormulaC29H18ClF4N3O4S2
Molecular Weight648.06 g/mol
Exact Mass647.04
IUPAC Name2-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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
SMILESO=C(Cn1c2c(sc1=O)C(c1ccc(F)cc1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H18ClF4N3O4S2/c30-16-6-10-19(11-7-16)37-25(39)22-21(14-4-8-17(31)9-5-14)24-27(42-23(22)26(37)40)36(28(41)43-24)13-20(38)35-18-3-1-2-15(12-18)29(32,33)34/h1-12,21-23H,13H2,(H,35,38)
InChIKeyKANJBQMVUCAIRV-UHFFFAOYSA-N
XLogP6.16
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.06
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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 16558284) is 2-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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 O=C(Cn1c2c(sc1=O)C(c1ccc(F)cc1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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 KANJBQMVUCAIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF4N3O4S2/c30-16-6-10-19(11-7-16)37-25(39)22-21(14-4-8-17(31)9-5-14)24-27(42-23(22)26(37)40)36(28(41)43-24)13-20(38)35-18-3-1-2-15(12-18)29(32,33)34/h1-12,21-23H,13H2,(H,35,38).
What are the key properties of 2-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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 648.06 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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 16558284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).