(E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide

C20H16F3N3O2 — CID 46677889

IUPAC(E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
SMILESCCc1ccc(NC(=O)/C(C#N)=C/c2cccc(NC(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C20H16F3N3O2/c1-2-13-6-8-16(9-7-13)25-18(27)15(12-24)10-14-4-3-5-17(11-14)26-19(28)20(21,22)23/h3-11H,2H2,1H3,(H,25,27)(H,26,28)/b15-10+
InChIKeyVTMVOXDDOLMOBD-XNTDXEJSSA-N
MW387.36 g/mol
LogP4.30
Rot. Bonds5

About (E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide

(E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide (PubChem CID 46677889) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
PubChem CID46677889
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name(E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
SMILESCCc1ccc(NC(=O)/C(C#N)=C/c2cccc(NC(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C20H16F3N3O2/c1-2-13-6-8-16(9-7-13)25-18(27)15(12-24)10-14-4-3-5-17(11-14)26-19(28)20(21,22)23/h3-11H,2H2,1H3,(H,25,27)(H,26,28)/b15-10+
InChIKeyVTMVOXDDOLMOBD-XNTDXEJSSA-N
XLogP4.30
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 46677938
propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate
CID 46677880
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 55480055
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 2378159
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214
2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide
CID 4136731
(Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 124646614
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 4809597
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21209303
(Z)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713670

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide (CID 46677889) is (E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide is CCc1ccc(NC(=O)/C(C#N)=C/c2cccc(NC(=O)C(F)(F)F)c2)cc1.
What is the InChIKey of (E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide?
The InChIKey is VTMVOXDDOLMOBD-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-2-13-6-8-16(9-7-13)25-18(27)15(12-24)10-14-4-3-5-17(11-14)26-19(28)20(21,22)23/h3-11H,2H2,1H3,(H,25,27)(H,26,28)/b15-10+.
What are the key properties of (E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide?
(E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide has a molecular weight of 387.36 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 46677889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).