2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide

C14H11F3N2O2 — CID 152757522

IUPAC2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESC=C(C)C(O)=C(C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O2/c1-8(2)12(20)11(7-18)13(21)19-10-5-3-4-9(6-10)14(15,16)17/h3-6,20H,1H2,2H3,(H,19,21)
InChIKeyGDYAMHJDXHKKEA-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.56
Rot. Bonds3

About 2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide

2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 152757522) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound Name2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID152757522
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESC=C(C)C(O)=C(C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O2/c1-8(2)12(20)11(7-18)13(21)19-10-5-3-4-9(6-10)14(15,16)17/h3-6,20H,1H2,2H3,(H,19,21)
InChIKeyGDYAMHJDXHKKEA-UHFFFAOYSA-N
XLogP3.56
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide
CID 152757521
N-(4-tert-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501438
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 61315924
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 10542294
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 126235573
(E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 5386948
N-ethyl-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2251553

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of 2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 152757522) is 2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for 2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for 2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide is C=C(C)C(O)=C(C#N)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is GDYAMHJDXHKKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-8(2)12(20)11(7-18)13(21)19-10-5-3-4-9(6-10)14(15,16)17/h3-6,20H,1H2,2H3,(H,19,21).
What are the key properties of 2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide?
2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 296.25 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 152757522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).