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

C29H18Cl2F3N3O5S2 — CID 19248731

IUPAC2-[(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
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1cccc(Cl)c1Cl)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]1S2)Nc1ccc(O)cc1
InChIInChI=1S/C29H18Cl2F3N3O5S2/c30-18-6-2-5-17(22(18)31)20-21-23(26(41)37(25(21)40)15-4-1-3-13(11-15)29(32,33)34)43-27-24(20)44-28(42)36(27)12-19(39)35-14-7-9-16(38)10-8-14/h1-11,20-21,23,38H,12H2,(H,35,39)/t20-,21-,23+/m0/s1
InChIKeyQEUZIRUGBCNAQE-QNWVGRARSA-N
MW680.51 g/mol
LogP6.38
Rot. Bonds5

About 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

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 (PubChem CID 19248731) has the molecular formula C29H18Cl2F3N3O5S2 and a molecular weight of 680.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID19248731
Molecular FormulaC29H18Cl2F3N3O5S2
Molecular Weight680.51 g/mol
Exact Mass679.00
IUPAC Name2-[(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
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1cccc(Cl)c1Cl)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]1S2)Nc1ccc(O)cc1
InChIInChI=1S/C29H18Cl2F3N3O5S2/c30-18-6-2-5-17(22(18)31)20-21-23(26(41)37(25(21)40)15-4-1-3-13(11-15)29(32,33)34)43-27-24(20)44-28(42)36(27)12-19(39)35-14-7-9-16(38)10-8-14/h1-11,20-21,23,38H,12H2,(H,35,39)/t20-,21-,23+/m0/s1
InChIKeyQEUZIRUGBCNAQE-QNWVGRARSA-N
XLogP6.38
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.51
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[8-(2,3-dichlorophenyl)-11-(4-fluorophenyl)-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 43848855
2-[(8S)-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-(2-methylphenyl)acetamide
CID 16635367
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
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-(4-chlorophenyl)-2-[(8S)-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 16635253
N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-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 19248823
2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 16635742
2-[(8S)-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]-N-phenylacetamide
CID 16635246
N-(4-methoxyphenyl)-2-[(8S)-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 16635309
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1c2c(sc1=O)[C@@H](c1cccc(Cl)c1Cl)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]1S2)Nc1ccc(O)cc1.
What is the InChIKey of 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?
The InChIKey is QEUZIRUGBCNAQE-QNWVGRARSA-N. The full InChI is InChI=1S/C29H18Cl2F3N3O5S2/c30-18-6-2-5-17(22(18)31)20-21-23(26(41)37(25(21)40)15-4-1-3-13(11-15)29(32,33)34)43-27-24(20)44-28(42)36(27)12-19(39)35-14-7-9-16(38)10-8-14/h1-11,20-21,23,38H,12H2,(H,35,39)/t20-,21-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 680.51 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19248731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).