2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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

C29H18Br2F3N3O5S2 — CID 19254170

IUPAC2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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
SMILESO=C(COc1ccc(Br)cc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H18Br2F3N3O5S2/c30-14-4-7-17(8-5-14)37-26(39)22-21(23-25(36-28(41)44-23)43-24(22)27(37)40)18-11-15(31)6-9-19(18)42-12-20(38)35-16-3-1-2-13(10-16)29(32,33)34/h1-11,21-22,24H,12H2,(H,35,38)(H,36,41)/t21-,22-,24+/m0/s1
InChIKeySFJKOAURCONPLX-WPFOTENUSA-N
MW769.41 g/mol
LogP6.79
Rot. Bonds6

About 2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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

2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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 (PubChem CID 19254170) has the molecular formula C29H18Br2F3N3O5S2 and a molecular weight of 769.41 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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.

Molecular Properties

Compound Name2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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
PubChem CID19254170
Molecular FormulaC29H18Br2F3N3O5S2
Molecular Weight769.41 g/mol
Exact Mass766.90
IUPAC Name2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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
SMILESO=C(COc1ccc(Br)cc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H18Br2F3N3O5S2/c30-14-4-7-17(8-5-14)37-26(39)22-21(23-25(36-28(41)44-23)43-24(22)27(37)40)18-11-15(31)6-9-19(18)42-12-20(38)35-16-3-1-2-13(10-16)29(32,33)34/h1-11,21-22,24H,12H2,(H,35,38)(H,36,41)/t21-,22-,24+/m0/s1
InChIKeySFJKOAURCONPLX-WPFOTENUSA-N
XLogP6.79
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.41
LogP ≤ 56.79
H-Bond Donors ≤ 52
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 2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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 with MolForge

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Related Compounds

2-[2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43851988
ethyl 4-[8-[5-bromo-2-[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 43852258
2-[4-bromo-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-phenylacetamide
CID 78580045
2-[4-chloro-2-[11-(4-fluorophenyl)-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 43852996
2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide
CID 43851888
2-[4-bromo-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]-N-(4-methoxyphenyl)acetamide
CID 19254679
2-[4-chloro-2-[(1R,8R,9R)-11-(4-methylphenyl)-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 19254026
2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19253668
2-[4-bromo-2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 78581556
2-[2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-(3-methylphenyl)acetamide
CID 78580457
2-[4-bromo-2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide
CID 78580493
2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 19255048

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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?
The IUPAC name of 2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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 19254170) is 2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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.
What is the SMILES notation for 2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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?
The canonical SMILES for 2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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 is O=C(COc1ccc(Br)cc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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?
The InChIKey is SFJKOAURCONPLX-WPFOTENUSA-N. The full InChI is InChI=1S/C29H18Br2F3N3O5S2/c30-14-4-7-17(8-5-14)37-26(39)22-21(23-25(36-28(41)44-23)43-24(22)27(37)40)18-11-15(31)6-9-19(18)42-12-20(38)35-16-3-1-2-13(10-16)29(32,33)34/h1-11,21-22,24H,12H2,(H,35,38)(H,36,41)/t21-,22-,24+/m0/s1.
What are the key properties of 2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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?
2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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 has a molecular weight of 769.41 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-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 is sourced from PubChem (CID 19254170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).