8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C28H23F4N3O4S2 — CID 16558498

IUPAC8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C(Cn1c2c(sc1=O)C(c1ccc(F)cc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCCCC1
InChIInChI=1S/C28H23F4N3O4S2/c29-17-9-7-15(8-10-17)20-21-22(25(38)35(24(21)37)18-6-4-5-16(13-18)28(30,31)32)40-26-23(20)41-27(39)34(26)14-19(36)33-11-2-1-3-12-33/h4-10,13,20-22H,1-3,11-12,14H2
InChIKeyPGLXIPJPPKFTNH-UHFFFAOYSA-N
MW605.64 g/mol
LogP4.88
Rot. Bonds4

About 8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 16558498) has the molecular formula C28H23F4N3O4S2 and a molecular weight of 605.64 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID16558498
Molecular FormulaC28H23F4N3O4S2
Molecular Weight605.64 g/mol
Exact Mass605.11
IUPAC Name8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C(Cn1c2c(sc1=O)C(c1ccc(F)cc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCCCC1
InChIInChI=1S/C28H23F4N3O4S2/c29-17-9-7-15(8-10-17)20-21-22(25(38)35(24(21)37)18-6-4-5-16(13-18)28(30,31)32)40-26-23(20)41-27(39)34(26)14-19(36)33-11-2-1-3-12-33/h4-10,13,20-22H,1-3,11-12,14H2
InChIKeyPGLXIPJPPKFTNH-UHFFFAOYSA-N
XLogP4.88
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.64
LogP ≤ 54.88
H-Bond Donors ≤ 50
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 8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione 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 8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of 8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16558498) is 8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.
What is the SMILES notation for 8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for 8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C(Cn1c2c(sc1=O)C(c1ccc(F)cc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCCCC1.
What is the InChIKey of 8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is PGLXIPJPPKFTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N3O4S2/c29-17-9-7-15(8-10-17)20-21-22(25(38)35(24(21)37)18-6-4-5-16(13-18)28(30,31)32)40-26-23(20)41-27(39)34(26)14-19(36)33-11-2-1-3-12-33/h4-10,13,20-22H,1-3,11-12,14H2.
What are the key properties of 8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 605.64 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 16558498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).