phenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate

C25H20BrF3N2O7S — CID 88794412

IUPACphenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate
SMILESO=CSC1C(NC(=O)Cc2cccc(C(F)(F)F)c2)C(=O)N1/C(C(=O)OCC(=O)c1ccccc1)=C(/O)CBr
InChIInChI=1S/C25H20BrF3N2O7S/c26-11-17(33)21(24(37)38-12-18(34)15-6-2-1-3-7-15)31-22(36)20(23(31)39-13-32)30-19(35)10-14-5-4-8-16(9-14)25(27,28)29/h1-9,13,20,23,33H,10-12H2,(H,30,35)/b21-17+
InChIKeyOECJVDLGBBPVIG-HEHNFIMWSA-N
MW629.41 g/mol
LogP3.41
Rot. Bonds11

About phenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate

phenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate (PubChem CID 88794412) has the molecular formula C25H20BrF3N2O7S and a molecular weight of 629.41 g/mol. Its IUPAC name is phenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namephenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate
PubChem CID88794412
Molecular FormulaC25H20BrF3N2O7S
Molecular Weight629.41 g/mol
Exact Mass628.01
IUPAC Namephenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate
SMILESO=CSC1C(NC(=O)Cc2cccc(C(F)(F)F)c2)C(=O)N1/C(C(=O)OCC(=O)c1ccccc1)=C(/O)CBr
InChIInChI=1S/C25H20BrF3N2O7S/c26-11-17(33)21(24(37)38-12-18(34)15-6-2-1-3-7-15)31-22(36)20(23(31)39-13-32)30-19(35)10-14-5-4-8-16(9-14)25(27,28)29/h1-9,13,20,23,33H,10-12H2,(H,30,35)/b21-17+
InChIKeyOECJVDLGBBPVIG-HEHNFIMWSA-N
XLogP3.41
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 173455972
tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57099854
2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
[2-(cyclooctylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 35564776
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 46828730
2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid
CID 54436497
1-(3-aminophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116548555
[2-(benzhydrylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854042
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
N-(1-amino-2-methylpropan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 119524236
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904

Frequently Asked Questions

What is the IUPAC name of phenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate?
The IUPAC name of phenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate (CID 88794412) is phenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate.
What is the SMILES notation for phenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate?
The canonical SMILES for phenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate is O=CSC1C(NC(=O)Cc2cccc(C(F)(F)F)c2)C(=O)N1/C(C(=O)OCC(=O)c1ccccc1)=C(/O)CBr.
What is the InChIKey of phenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate?
The InChIKey is OECJVDLGBBPVIG-HEHNFIMWSA-N. The full InChI is InChI=1S/C25H20BrF3N2O7S/c26-11-17(33)21(24(37)38-12-18(34)15-6-2-1-3-7-15)31-22(36)20(23(31)39-13-32)30-19(35)10-14-5-4-8-16(9-14)25(27,28)29/h1-9,13,20,23,33H,10-12H2,(H,30,35)/b21-17+.
What are the key properties of phenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate?
phenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate has a molecular weight of 629.41 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 88794412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).