diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate

C22H24F3N3O4 — CID 2797064

IUPACdiethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C(F)(F)F)ccc1NCCc1ccccn1)C(=O)OCC
InChIInChI=1S/C22H24F3N3O4/c1-3-31-20(29)17(21(30)32-4-2)14-28-19-13-15(22(23,24)25)8-9-18(19)27-12-10-16-7-5-6-11-26-16/h5-9,11,13-14,27-28H,3-4,10,12H2,1-2H3
InChIKeyZKQODNLCFGCWEQ-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.18
Rot. Bonds10

About diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate

diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate (PubChem CID 2797064) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate
PubChem CID2797064
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Namediethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C(F)(F)F)ccc1NCCc1ccccn1)C(=O)OCC
InChIInChI=1S/C22H24F3N3O4/c1-3-31-20(29)17(21(30)32-4-2)14-28-19-13-15(22(23,24)25)8-9-18(19)27-12-10-16-7-5-6-11-26-16/h5-9,11,13-14,27-28H,3-4,10,12H2,1-2H3
InChIKeyZKQODNLCFGCWEQ-UHFFFAOYSA-N
XLogP4.18
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-{[5-methyl-2-(1H-pyrrol-1-yl)anilino]methylidene}malonate
CID 2797000
1,3-Diethyl 2-{[(pyridin-3-yl)amino]methylidene}propanedioate
CID 2313092
Diethyl (((3-(2,6-dimethyl-4-pyridinyl)-4-fluorophenyl)amino)methylene)propanedioate
CID 128574
1,3-Diethyl 2-{[(quinolin-8-yl)amino]methylidene}propanedioate
CID 336092
Diethyl (((3-(2,6-dimethyl-4-pyridyl)phenyl)amino)methylene)malonate
CID 3016151
2-Propenoic acid, 2-(((4-methylphenyl)amino)carbonyl)-3-(4-pyridinylamino)-, ethyl ester, (E)-
CID 3075174
Diethyl (((3-(4-pyridyl)phenyl)amino)methylene)malonate
CID 3016146
Diethyl 2-[(2-pyrrol-1-ylanilino)methylidene]propanedioate
CID 334161
diethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methylidene]propanedioate
CID 13773012
1,3-Diethyl 2-[[[2,4-difluoro-3-(3-pyridinyl)phenyl]ethylamino]methylene]propanedioate
CID 13773029
Diethyl 2-[(2,4-difluoro-3-quinolin-6-ylanilino)methylidene]propanedioate
CID 13773030
diethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-2-ylanilino)methylidene]propanedioate
CID 14419438

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate (CID 2797064) is diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C(F)(F)F)ccc1NCCc1ccccn1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate?
The InChIKey is ZKQODNLCFGCWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-3-31-20(29)17(21(30)32-4-2)14-28-19-13-15(22(23,24)25)8-9-18(19)27-12-10-16-7-5-6-11-26-16/h5-9,11,13-14,27-28H,3-4,10,12H2,1-2H3.
What are the key properties of diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate?
diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate has a molecular weight of 451.45 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate is sourced from PubChem (CID 2797064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).