2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide

C31H21F6N3O6S2 — CID 19254608

IUPAC2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C31H21F6N3O6S2/c1-45-20-11-14(9-10-19(20)46-13-21(41)38-18-8-3-2-7-17(18)31(35,36)37)22-23-25(47-26-24(22)48-29(44)39-26)28(43)40(27(23)42)16-6-4-5-15(12-16)30(32,33)34/h2-12,22-23,25H,13H2,1H3,(H,38,41)(H,39,44)/t22-,23-,25+/m0/s1
InChIKeyCZZSFWLNYRPDME-SONWIMMPSA-N
MW709.65 g/mol
LogP6.30
Rot. Bonds7

About 2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 19254608) has the molecular formula C31H21F6N3O6S2 and a molecular weight of 709.65 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID19254608
Molecular FormulaC31H21F6N3O6S2
Molecular Weight709.65 g/mol
Exact Mass709.08
IUPAC Name2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C31H21F6N3O6S2/c1-45-20-11-14(9-10-19(20)46-13-21(41)38-18-8-3-2-7-17(18)31(35,36)37)22-23-25(47-26-24(22)48-29(44)39-26)28(43)40(27(23)42)16-6-4-5-15(12-16)30(32,33)34/h2-12,22-23,25H,13H2,1H3,(H,38,41)(H,39,44)/t22-,23-,25+/m0/s1
InChIKeyCZZSFWLNYRPDME-SONWIMMPSA-N
XLogP6.30
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.65
LogP ≤ 56.30
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-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[2-methoxy-4-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852443
N-[2-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19254590
N-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19254644
ethyl 4-[(1R,8R,9R)-8-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19254356
2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 78579849
2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 43852951
N-(2-methylphenyl)-2-[2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 78579540
N-(2-methylphenyl)-2-[2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852483
2-[2-ethoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 19254627
ethyl 4-[8-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43852186
2-[2-methoxy-4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19254476
N-(4-methoxyphenyl)-2-[2-methoxy-4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide
CID 43852695

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 19254608) is 2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)ccc1OCC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CZZSFWLNYRPDME-SONWIMMPSA-N. The full InChI is InChI=1S/C31H21F6N3O6S2/c1-45-20-11-14(9-10-19(20)46-13-21(41)38-18-8-3-2-7-17(18)31(35,36)37)22-23-25(47-26-24(22)48-29(44)39-26)28(43)40(27(23)42)16-6-4-5-15(12-16)30(32,33)34/h2-12,22-23,25H,13H2,1H3,(H,38,41)(H,39,44)/t22-,23-,25+/m0/s1.
What are the key properties of 2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 709.65 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19254608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).