2-[4-bromo-2-[(8S)-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-(4-fluorophenyl)acetamide

C29H18BrF4N3O5S2 — CID 78579908

IUPAC2-[4-bromo-2-[(8S)-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-(4-fluorophenyl)acetamide
SMILESO=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21)Nc1ccc(F)cc1
InChIInChI=1S/C29H18BrF4N3O5S2/c30-13-5-10-19(42-12-20(38)35-15-8-6-14(31)7-9-15)16(11-13)21-22-24(43-25-23(21)44-28(41)36-25)27(40)37(26(22)39)18-4-2-1-3-17(18)29(32,33)34/h1-11,21-22,24H,12H2,(H,35,38)(H,36,41)/t21-,22?,24?/m1/s1
InChIKeyUDCLFBOBHVMARK-ZLHNRXBCSA-N
MW708.51 g/mol
LogP6.17
Rot. Bonds6

About 2-[4-bromo-2-[(8S)-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-(4-fluorophenyl)acetamide

2-[4-bromo-2-[(8S)-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-(4-fluorophenyl)acetamide (PubChem CID 78579908) has the molecular formula C29H18BrF4N3O5S2 and a molecular weight of 708.51 g/mol. Its IUPAC name is 2-[4-bromo-2-[(8S)-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-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(8S)-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-(4-fluorophenyl)acetamide
PubChem CID78579908
Molecular FormulaC29H18BrF4N3O5S2
Molecular Weight708.51 g/mol
Exact Mass706.98
IUPAC Name2-[4-bromo-2-[(8S)-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-(4-fluorophenyl)acetamide
SMILESO=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21)Nc1ccc(F)cc1
InChIInChI=1S/C29H18BrF4N3O5S2/c30-13-5-10-19(42-12-20(38)35-15-8-6-14(31)7-9-15)16(11-13)21-22-24(43-25-23(21)44-28(41)36-25)27(40)37(26(22)39)18-4-2-1-3-17(18)29(32,33)34/h1-11,21-22,24H,12H2,(H,35,38)(H,36,41)/t21-,22?,24?/m1/s1
InChIKeyUDCLFBOBHVMARK-ZLHNRXBCSA-N
XLogP6.17
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.51
LogP ≤ 56.17
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-[(8S)-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-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

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
N-(4-fluorophenyl)-2-[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]acetamide
CID 19255015
2-[4-bromo-2-[(8S)-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-naphthalen-1-ylacetamide
CID 78579623
2-[4-chloro-2-[(8S)-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-(4-hydroxyphenyl)acetamide
CID 78580180
2-[4-chloro-2-[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-(4-methoxyphenyl)acetamide
CID 43852875
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-bromo-2-[(9S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide
CID 78580761
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-[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
N-(4-chlorophenyl)-2-[2-methoxy-4-[(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]acetamide
CID 19254977
ethyl 4-[[2-[4-bromo-2-[(1R,8R,9R)-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]acetyl]amino]benzoate
CID 19255179
N-(4-chlorophenyl)-2-[2-methoxy-4-[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]acetamide
CID 43852813

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(8S)-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-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[(8S)-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-(4-fluorophenyl)acetamide (CID 78579908) is 2-[4-bromo-2-[(8S)-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-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(8S)-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-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[(8S)-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-(4-fluorophenyl)acetamide is O=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-bromo-2-[(8S)-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-(4-fluorophenyl)acetamide?
The InChIKey is UDCLFBOBHVMARK-ZLHNRXBCSA-N. The full InChI is InChI=1S/C29H18BrF4N3O5S2/c30-13-5-10-19(42-12-20(38)35-15-8-6-14(31)7-9-15)16(11-13)21-22-24(43-25-23(21)44-28(41)36-25)27(40)37(26(22)39)18-4-2-1-3-17(18)29(32,33)34/h1-11,21-22,24H,12H2,(H,35,38)(H,36,41)/t21-,22?,24?/m1/s1.
What are the key properties of 2-[4-bromo-2-[(8S)-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-(4-fluorophenyl)acetamide?
2-[4-bromo-2-[(8S)-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-(4-fluorophenyl)acetamide has a molecular weight of 708.51 g/mol, XLogP of 6.17, 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-[(8S)-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-(4-fluorophenyl)acetamide is sourced from PubChem (CID 78579908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).