(E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide

C17H12ClF3N4O2 — CID 2767253

IUPAC(E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide
SMILESC/C(Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)=C(/C#N)C(N)=O
InChIInChI=1S/C17H12ClF3N4O2/c1-9(13(7-22)15(23)26)25-11-2-4-12(5-3-11)27-16-14(18)6-10(8-24-16)17(19,20)21/h2-6,8,25H,1H3,(H2,23,26)/b13-9+
InChIKeyUHBWIXXIWVNCOB-UKTHLTGXSA-N
MW396.76 g/mol
LogP4.24
Rot. Bonds5

About (E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide

(E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide (PubChem CID 2767253) has the molecular formula C17H12ClF3N4O2 and a molecular weight of 396.76 g/mol. Its IUPAC name is (E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide
PubChem CID2767253
Molecular FormulaC17H12ClF3N4O2
Molecular Weight396.76 g/mol
Exact Mass396.06
IUPAC Name(E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide
SMILESC/C(Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)=C(/C#N)C(N)=O
InChIInChI=1S/C17H12ClF3N4O2/c1-9(13(7-22)15(23)26)25-11-2-4-12(5-3-11)27-16-14(18)6-10(8-24-16)17(19,20)21/h2-6,8,25H,1H3,(H2,23,26)/b13-9+
InChIKeyUHBWIXXIWVNCOB-UKTHLTGXSA-N
XLogP4.24
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide?
The IUPAC name of (E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide (CID 2767253) is (E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide.
What is the SMILES notation for (E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide?
The canonical SMILES for (E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide is C/C(Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)=C(/C#N)C(N)=O.
What is the InChIKey of (E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide?
The InChIKey is UHBWIXXIWVNCOB-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2/c1-9(13(7-22)15(23)26)25-11-2-4-12(5-3-11)27-16-14(18)6-10(8-24-16)17(19,20)21/h2-6,8,25H,1H3,(H2,23,26)/b13-9+.
What are the key properties of (E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide?
(E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide has a molecular weight of 396.76 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-2-cyanobut-2-enamide is sourced from PubChem (CID 2767253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).