diethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate

C17H18ClF3N2O4 — CID 15698233

IUPACdiethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN(c1ccc(C(F)(F)F)c(Cl)n1)C1CC1)C(=O)OCC
InChIInChI=1S/C17H18ClF3N2O4/c1-3-26-15(24)11(16(25)27-4-2)9-23(10-5-6-10)13-8-7-12(14(18)22-13)17(19,20)21/h7-10H,3-6H2,1-2H3
InChIKeyVQJZEVSPECJQHJ-UHFFFAOYSA-N
MW406.79 g/mol
LogP3.73
Rot. Bonds7

About diethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate

diethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate (PubChem CID 15698233) has the molecular formula C17H18ClF3N2O4 and a molecular weight of 406.79 g/mol. Its IUPAC name is diethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate
PubChem CID15698233
Molecular FormulaC17H18ClF3N2O4
Molecular Weight406.79 g/mol
Exact Mass406.09
IUPAC Namediethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN(c1ccc(C(F)(F)F)c(Cl)n1)C1CC1)C(=O)OCC
InChIInChI=1S/C17H18ClF3N2O4/c1-3-26-15(24)11(16(25)27-4-2)9-23(10-5-6-10)13-8-7-12(14(18)22-13)17(19,20)21/h7-10H,3-6H2,1-2H3
InChIKeyVQJZEVSPECJQHJ-UHFFFAOYSA-N
XLogP3.73
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.79
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate
CID 136644841
diethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate
CID 139799485
diethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate
CID 59002926
ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate
CID 801654
ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 19791830
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
ethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate
CID 163409906
ethyl 6-ethenyl-5-(trifluoromethyl)pyridine-2-carboxylate
CID 69441068
ethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 69441065
tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 119081533
ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225
ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
CID 91658503

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate (CID 15698233) is diethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate is CCOC(=O)C(=CN(c1ccc(C(F)(F)F)c(Cl)n1)C1CC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate?
The InChIKey is VQJZEVSPECJQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O4/c1-3-26-15(24)11(16(25)27-4-2)9-23(10-5-6-10)13-8-7-12(14(18)22-13)17(19,20)21/h7-10H,3-6H2,1-2H3.
What are the key properties of diethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate?
diethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate has a molecular weight of 406.79 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate is sourced from PubChem (CID 15698233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).