ethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate

C22H19BrF5N3O5 — CID 144720980

IUPACethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate
SMILESCCOC(=O)C(F)(F)C(=O)CC(=O)c1ccc(Br)cc1N(N)/C(=C\N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H19BrF5N3O5/c1-2-35-20(34)21(24,25)19(33)10-18(32)15-8-5-13(23)9-16(15)31(30)17(11-29)12-3-6-14(7-4-12)36-22(26,27)28/h3-9,11H,2,10,29-30H2,1H3/b17-11-
InChIKeyMHCQEXKTKNQHAL-BOPFTXTBSA-N
MW580.30 g/mol
LogP4.33
Rot. Bonds10

About ethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate

ethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate (PubChem CID 144720980) has the molecular formula C22H19BrF5N3O5 and a molecular weight of 580.30 g/mol. Its IUPAC name is ethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate.

Molecular Properties

Compound Nameethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate
PubChem CID144720980
Molecular FormulaC22H19BrF5N3O5
Molecular Weight580.30 g/mol
Exact Mass579.04
IUPAC Nameethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate
SMILESCCOC(=O)C(F)(F)C(=O)CC(=O)c1ccc(Br)cc1N(N)/C(=C\N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H19BrF5N3O5/c1-2-35-20(34)21(24,25)19(33)10-18(32)15-8-5-13(23)9-16(15)31(30)17(11-29)12-3-6-14(7-4-12)36-22(26,27)28/h3-9,11H,2,10,29-30H2,1H3/b17-11-
InChIKeyMHCQEXKTKNQHAL-BOPFTXTBSA-N
XLogP4.33
TPSA124.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.30
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate with MolForge

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Related Compounds

methyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate
CID 135267746
2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid
CID 144721010
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate
CID 132938050
[2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2461783
diethyl 2,2-bis(4-bromophenoxy)propanedioate
CID 154094216
N-(4-bromo-2-diethoxyphosphanylphenyl)-4-(trifluoromethoxy)benzamide
CID 71174212
ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 26985150
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
ethyl 2-(5-bromo-2-fluorophenoxy)-2,2-difluoroacetate
CID 114671586
2-amino-4-bromo-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 90317223
(6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate
CID 3327214

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate?
The IUPAC name of ethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate (CID 144720980) is ethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate.
What is the SMILES notation for ethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate?
The canonical SMILES for ethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate is CCOC(=O)C(F)(F)C(=O)CC(=O)c1ccc(Br)cc1N(N)/C(=C\N)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate?
The InChIKey is MHCQEXKTKNQHAL-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H19BrF5N3O5/c1-2-35-20(34)21(24,25)19(33)10-18(32)15-8-5-13(23)9-16(15)31(30)17(11-29)12-3-6-14(7-4-12)36-22(26,27)28/h3-9,11H,2,10,29-30H2,1H3/b17-11-.
What are the key properties of ethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate?
ethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate has a molecular weight of 580.30 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate is sourced from PubChem (CID 144720980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).