N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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

C30H21F4N3O6S2 — CID 21227631

IUPACN-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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
SMILESCOc1cc(C2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)ccc1O
InChIInChI=1S/C30H21F4N3O6S2/c1-43-20-11-14(5-10-19(20)38)22-23-24(27(41)37(26(23)40)18-4-2-3-15(12-18)30(32,33)34)44-28-25(22)45-29(42)36(28)13-21(39)35-17-8-6-16(31)7-9-17/h2-12,22-24,38H,13H2,1H3,(H,35,39)
InChIKeyLWVQTVFIPFUDES-UHFFFAOYSA-N
MW659.64 g/mol
LogP5.22
Rot. Bonds6

About N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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

N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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 (PubChem CID 21227631) has the molecular formula C30H21F4N3O6S2 and a molecular weight of 659.64 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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
PubChem CID21227631
Molecular FormulaC30H21F4N3O6S2
Molecular Weight659.64 g/mol
Exact Mass659.08
IUPAC NameN-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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
SMILESCOc1cc(C2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)ccc1O
InChIInChI=1S/C30H21F4N3O6S2/c1-43-20-11-14(5-10-19(20)38)22-23-24(27(41)37(26(23)40)18-4-2-3-15(12-18)30(32,33)34)44-28-25(22)45-29(42)36(28)13-21(39)35-17-8-6-16(31)7-9-17/h2-12,22-24,38H,13H2,1H3,(H,35,39)
InChIKeyLWVQTVFIPFUDES-UHFFFAOYSA-N
XLogP5.22
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.64
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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 with MolForge

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Related Compounds

2-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-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-fluorophenyl)acetamide
CID 18862667
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-[8-(3-ethoxy-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-methoxyphenyl)acetamide
CID 21226988
2-[8-(3-ethoxy-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-phenylacetamide
CID 21227621
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
N-(3,4-dichlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-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 43847858
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
2-[8-(4-hydroxy-3-methoxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21227596
2-[(8S)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16635765
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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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?
The IUPAC name of N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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 21227631) is N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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.
What is the SMILES notation for N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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?
The canonical SMILES for N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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 is COc1cc(C2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)ccc1O.
What is the InChIKey of N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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?
The InChIKey is LWVQTVFIPFUDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F4N3O6S2/c1-43-20-11-14(5-10-19(20)38)22-23-24(27(41)37(26(23)40)18-4-2-3-15(12-18)30(32,33)34)44-28-25(22)45-29(42)36(28)13-21(39)35-17-8-6-16(31)7-9-17/h2-12,22-24,38H,13H2,1H3,(H,35,39).
What are the key properties of N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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?
N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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 has a molecular weight of 659.64 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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 is sourced from PubChem (CID 21227631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).