8-(2-hydroxyphenyl)-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

C28H24F3N3O5S2 — CID 21226981

IUPAC8-(2-hydroxyphenyl)-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(c1ccccc1O)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCCCC1
InChIInChI=1S/C28H24F3N3O5S2/c29-28(30,31)15-7-6-8-16(13-15)34-24(37)21-20(17-9-2-3-10-18(17)35)23-26(40-22(21)25(34)38)33(27(39)41-23)14-19(36)32-11-4-1-5-12-32/h2-3,6-10,13,20-22,35H,1,4-5,11-12,14H2
InChIKeyPVVVSWLHBRSGKY-UHFFFAOYSA-N
MW603.64 g/mol
LogP4.44
Rot. Bonds4

About 8-(2-hydroxyphenyl)-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-(2-hydroxyphenyl)-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 21226981) has the molecular formula C28H24F3N3O5S2 and a molecular weight of 603.64 g/mol. Its IUPAC name is 8-(2-hydroxyphenyl)-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-(2-hydroxyphenyl)-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 CID21226981
Molecular FormulaC28H24F3N3O5S2
Molecular Weight603.64 g/mol
Exact Mass603.11
IUPAC Name8-(2-hydroxyphenyl)-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(c1ccccc1O)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCCCC1
InChIInChI=1S/C28H24F3N3O5S2/c29-28(30,31)15-7-6-8-16(13-15)34-24(37)21-20(17-9-2-3-10-18(17)35)23-26(40-22(21)25(34)38)33(27(39)41-23)14-19(36)32-11-4-1-5-12-32/h2-3,6-10,13,20-22,35H,1,4-5,11-12,14H2
InChIKeyPVVVSWLHBRSGKY-UHFFFAOYSA-N
XLogP4.44
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.64
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(2-hydroxyphenyl)-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

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Related Compounds

(8S)-8-(4-tert-butylphenyl)-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 103596739
(8R)-8-(3,4-dimethoxyphenyl)-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 43846437
(1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 18862123
11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 21227535
(1R,8R,9R)-8-[4-(diethylamino)phenyl]-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 19248677
(8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 16635302
(1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-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 19248678
(1R,8R,9R)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19247861
2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 19248731
(8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 16635815
(8S)-8-[4-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 16635305
(1S,8R,9S)-11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 18862375

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyphenyl)-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-(2-hydroxyphenyl)-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 21226981) is 8-(2-hydroxyphenyl)-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-(2-hydroxyphenyl)-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-(2-hydroxyphenyl)-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(c1ccccc1O)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCCCC1.
What is the InChIKey of 8-(2-hydroxyphenyl)-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 PVVVSWLHBRSGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O5S2/c29-28(30,31)15-7-6-8-16(13-15)34-24(37)21-20(17-9-2-3-10-18(17)35)23-26(40-22(21)25(34)38)33(27(39)41-23)14-19(36)32-11-4-1-5-12-32/h2-3,6-10,13,20-22,35H,1,4-5,11-12,14H2.
What are the key properties of 8-(2-hydroxyphenyl)-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-(2-hydroxyphenyl)-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 603.64 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyphenyl)-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 21226981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).