2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide

C30H22F3N3O5S2 — CID 18862653

IUPAC2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]2S3)cc1
InChIInChI=1S/C30H22F3N3O5S2/c1-15-5-9-18(10-6-15)34-21(38)14-35-28-25(43-29(35)41)22(16-7-11-20(37)12-8-16)23-24(42-28)27(40)36(26(23)39)19-4-2-3-17(13-19)30(31,32)33/h2-13,22-24,37H,14H2,1H3,(H,34,38)/t22-,23+,24-/m0/s1
InChIKeyLXKOUVJQLSJNRT-VXNXHJTFSA-N
MW625.65 g/mol
LogP5.38
Rot. Bonds5

About 2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide

2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide (PubChem CID 18862653) has the molecular formula C30H22F3N3O5S2 and a molecular weight of 625.65 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide
PubChem CID18862653
Molecular FormulaC30H22F3N3O5S2
Molecular Weight625.65 g/mol
Exact Mass625.10
IUPAC Name2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]2S3)cc1
InChIInChI=1S/C30H22F3N3O5S2/c1-15-5-9-18(10-6-15)34-21(38)14-35-28-25(43-29(35)41)22(16-7-11-20(37)12-8-16)23-24(42-28)27(40)36(26(23)39)19-4-2-3-17(13-19)30(31,32)33/h2-13,22-24,37H,14H2,1H3,(H,34,38)/t22-,23+,24-/m0/s1
InChIKeyLXKOUVJQLSJNRT-VXNXHJTFSA-N
XLogP5.38
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 55.38
H-Bond Donors ≤ 52
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 2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide with MolForge

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Related Compounds

N-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43846374
2-[(8S)-8-(4-chlorophenyl)-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-methylphenyl)acetamide
CID 103596701
2-[(1R,8R,9R)-8-(4-bromophenyl)-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 19248732
2-[8-(4-hydroxyphenyl)-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-[3-(trifluoromethyl)phenyl]acetamide
CID 21227634
N-phenyl-2-[(8S)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 103596680
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]-N-(3-methylphenyl)acetamide
CID 43847788
N-(3-methylphenyl)-2-[5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43847782
N-(4-fluorophenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19248603
N-(4-hydroxyphenyl)-2-[8-(2-methoxyphenyl)-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]acetamide
CID 43847777
2-[(8S)-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]-N-(4-methoxyphenyl)acetamide
CID 103596758
2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 16634515
2-[(8R)-8-(4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 43845751

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide?
The IUPAC name of 2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide (CID 18862653) is 2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide.
What is the SMILES notation for 2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide?
The canonical SMILES for 2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]2S3)cc1.
What is the InChIKey of 2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide?
The InChIKey is LXKOUVJQLSJNRT-VXNXHJTFSA-N. The full InChI is InChI=1S/C30H22F3N3O5S2/c1-15-5-9-18(10-6-15)34-21(38)14-35-28-25(43-29(35)41)22(16-7-11-20(37)12-8-16)23-24(42-28)27(40)36(26(23)39)19-4-2-3-17(13-19)30(31,32)33/h2-13,22-24,37H,14H2,1H3,(H,34,38)/t22-,23+,24-/m0/s1.
What are the key properties of 2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide?
2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide has a molecular weight of 625.65 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-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-methylphenyl)acetamide is sourced from PubChem (CID 18862653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).