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

C28H24F3N3O4S2 — CID 16558492

IUPAC4-(2-oxo-2-piperidin-1-ylethyl)-8-phenyl-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(c1ccccc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCCCC1
InChIInChI=1S/C28H24F3N3O4S2/c29-28(30,31)17-10-7-11-18(14-17)34-24(36)21-20(16-8-3-1-4-9-16)23-26(39-22(21)25(34)37)33(27(38)40-23)15-19(35)32-12-5-2-6-13-32/h1,3-4,7-11,14,20-22H,2,5-6,12-13,15H2
InChIKeyBPTZJQWFEKIREL-UHFFFAOYSA-N
MW587.65 g/mol
LogP4.74
Rot. Bonds4

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

4-(2-oxo-2-piperidin-1-ylethyl)-8-phenyl-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 16558492) has the molecular formula C28H24F3N3O4S2 and a molecular weight of 587.65 g/mol. Its IUPAC name is 4-(2-oxo-2-piperidin-1-ylethyl)-8-phenyl-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 Name4-(2-oxo-2-piperidin-1-ylethyl)-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID16558492
Molecular FormulaC28H24F3N3O4S2
Molecular Weight587.65 g/mol
Exact Mass587.12
IUPAC Name4-(2-oxo-2-piperidin-1-ylethyl)-8-phenyl-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(c1ccccc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCCCC1
InChIInChI=1S/C28H24F3N3O4S2/c29-28(30,31)17-10-7-11-18(14-17)34-24(36)21-20(16-8-3-1-4-9-16)23-26(39-22(21)25(34)37)33(27(38)40-23)15-19(35)32-12-5-2-6-13-32/h1,3-4,7-11,14,20-22H,2,5-6,12-13,15H2
InChIKeyBPTZJQWFEKIREL-UHFFFAOYSA-N
XLogP4.74
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 54.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-2-piperidin-1-ylethyl)-8-phenyl-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 4-(2-oxo-2-piperidin-1-ylethyl)-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16558492) is 4-(2-oxo-2-piperidin-1-ylethyl)-8-phenyl-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 4-(2-oxo-2-piperidin-1-ylethyl)-8-phenyl-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 4-(2-oxo-2-piperidin-1-ylethyl)-8-phenyl-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(c1ccccc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCCCC1.
What is the InChIKey of 4-(2-oxo-2-piperidin-1-ylethyl)-8-phenyl-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 BPTZJQWFEKIREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O4S2/c29-28(30,31)17-10-7-11-18(14-17)34-24(36)21-20(16-8-3-1-4-9-16)23-26(39-22(21)25(34)37)33(27(38)40-23)15-19(35)32-12-5-2-6-13-32/h1,3-4,7-11,14,20-22H,2,5-6,12-13,15H2.
What are the key properties of 4-(2-oxo-2-piperidin-1-ylethyl)-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
4-(2-oxo-2-piperidin-1-ylethyl)-8-phenyl-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 587.65 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-2-piperidin-1-ylethyl)-8-phenyl-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 16558492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).