[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate

C20H25F3N4O4 — CID 154613585

IUPAC[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate
SMILESC/C(N)=C(C(=O)OCC(=O)c1ccccc1C(F)(F)F)/C(N)=N/CCN1CCOCC1
InChIInChI=1S/C20H25F3N4O4/c1-13(24)17(18(25)26-6-7-27-8-10-30-11-9-27)19(29)31-12-16(28)14-4-2-3-5-15(14)20(21,22)23/h2-5H,6-12,24H2,1H3,(H2,25,26)/b17-13+
InChIKeyOCDNZZOVSLRMHI-GHRIWEEISA-N
MW442.44 g/mol
LogP1.35
Rot. Bonds8

About [2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate

[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate (PubChem CID 154613585) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate
PubChem CID154613585
Molecular FormulaC20H25F3N4O4
Molecular Weight442.44 g/mol
Exact Mass442.18
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate
SMILESC/C(N)=C(C(=O)OCC(=O)c1ccccc1C(F)(F)F)/C(N)=N/CCN1CCOCC1
InChIInChI=1S/C20H25F3N4O4/c1-13(24)17(18(25)26-6-7-27-8-10-30-11-9-27)19(29)31-12-16(28)14-4-2-3-5-15(14)20(21,22)23/h2-5H,6-12,24H2,1H3,(H2,25,26)/b17-13+
InChIKeyOCDNZZOVSLRMHI-GHRIWEEISA-N
XLogP1.35
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate
CID 153062083
[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate
CID 154613392
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate
CID 154613544
[2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate
CID 160762902
2,2-dimethyl-N-(2-morpholin-4-ylethyl)-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108960459
2-fluoro-N-(4-morpholin-4-ylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 71976035
2-(2-morpholin-4-ylethyl)-1-phenylguanidine
CID 62364486
2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate
CID 139081416
2-(2-morpholin-4-ylethylamino)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 71267439
(4-methylmorpholin-2-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 79078104
N-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)anilino]propanamide
CID 109016632
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one
CID 111487178

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate (CID 154613585) is [2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate is C/C(N)=C(C(=O)OCC(=O)c1ccccc1C(F)(F)F)/C(N)=N/CCN1CCOCC1.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate?
The InChIKey is OCDNZZOVSLRMHI-GHRIWEEISA-N. The full InChI is InChI=1S/C20H25F3N4O4/c1-13(24)17(18(25)26-6-7-27-8-10-30-11-9-27)19(29)31-12-16(28)14-4-2-3-5-15(14)20(21,22)23/h2-5H,6-12,24H2,1H3,(H2,25,26)/b17-13+.
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate?
[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate has a molecular weight of 442.44 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate is sourced from PubChem (CID 154613585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).