(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

C32H32F3N3O4S2 — CID 103596739

IUPAC(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
SMILESCC(C)(C)c1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1
InChIInChI=1S/C32H32F3N3O4S2/c1-31(2,3)19-12-10-18(11-13-19)23-24-25(28(41)38(27(24)40)21-9-7-8-20(16-21)32(33,34)35)43-29-26(23)44-30(42)37(29)17-22(39)36-14-5-4-6-15-36/h7-13,16,23-25H,4-6,14-15,17H2,1-3H3/t23-,24?,25?/m1/s1
InChIKeyUGCIOMYXWGTIFL-CZUALIRWSA-N
MW643.75 g/mol
LogP6.03
Rot. Bonds4

About (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

(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 (PubChem CID 103596739) has the molecular formula C32H32F3N3O4S2 and a molecular weight of 643.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID103596739
Molecular FormulaC32H32F3N3O4S2
Molecular Weight643.75 g/mol
Exact Mass643.18
IUPAC Name(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
SMILESCC(C)(C)c1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1
InChIInChI=1S/C32H32F3N3O4S2/c1-31(2,3)19-12-10-18(11-13-19)23-24-25(28(41)38(27(24)40)21-9-7-8-20(16-21)32(33,34)35)43-29-26(23)44-30(42)37(29)17-22(39)36-14-5-4-6-15-36/h7-13,16,23-25H,4-6,14-15,17H2,1-3H3/t23-,24?,25?/m1/s1
InChIKeyUGCIOMYXWGTIFL-CZUALIRWSA-N
XLogP6.03
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 56.03
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 (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 with MolForge

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Related Compounds

(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
(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
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
8-(4-tert-butylphenyl)-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 16558145
11-(4-bromophenyl)-8-(4-tert-butylphenyl)-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 16558225
(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
(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
(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
8-(4-tert-butylphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
CID 21227080
(8S)-8,11-bis(4-fluorophenyl)-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 16636355
ethyl 2-[8-(4-fluorophenyl)-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]acetate
CID 43847818
(8S)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-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 16636367

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1.
What is the InChIKey of (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?
The InChIKey is UGCIOMYXWGTIFL-CZUALIRWSA-N. The full InChI is InChI=1S/C32H32F3N3O4S2/c1-31(2,3)19-12-10-18(11-13-19)23-24-25(28(41)38(27(24)40)21-9-7-8-20(16-21)32(33,34)35)43-29-26(23)44-30(42)37(29)17-22(39)36-14-5-4-6-15-36/h7-13,16,23-25H,4-6,14-15,17H2,1-3H3/t23-,24?,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 643.75 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 103596739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).