(E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide

C21H14ClF3N4O2 — CID 135517198

IUPAC(E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide
SMILESO=C(Nc1cccnc1)C(/N=N/c1ccc(Cl)c(C(F)(F)F)c1)=C(\O)c1ccccc1
InChIInChI=1S/C21H14ClF3N4O2/c22-17-9-8-14(11-16(17)21(23,24)25)28-29-18(19(30)13-5-2-1-3-6-13)20(31)27-15-7-4-10-26-12-15/h1-12,30H,(H,27,31)/b19-18+,29-28+
InChIKeyJACGINFOAOSMLZ-XYNJFPDTSA-N
MW446.82 g/mol
LogP6.40
Rot. Bonds5

About (E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide

(E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide (PubChem CID 135517198) has the molecular formula C21H14ClF3N4O2 and a molecular weight of 446.82 g/mol. Its IUPAC name is (E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide
PubChem CID135517198
Molecular FormulaC21H14ClF3N4O2
Molecular Weight446.82 g/mol
Exact Mass446.08
IUPAC Name(E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide
SMILESO=C(Nc1cccnc1)C(/N=N/c1ccc(Cl)c(C(F)(F)F)c1)=C(\O)c1ccccc1
InChIInChI=1S/C21H14ClF3N4O2/c22-17-9-8-14(11-16(17)21(23,24)25)28-29-18(19(30)13-5-2-1-3-6-13)20(31)27-15-7-4-10-26-12-15/h1-12,30H,(H,27,31)/b19-18+,29-28+
InChIKeyJACGINFOAOSMLZ-XYNJFPDTSA-N
XLogP6.40
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.82
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide
CID 135495424
(Z)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide
CID 135461333
(Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide
CID 135558018
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-pyridin-3-ylacetamide
CID 1142926
N'-[3,5-bis(trifluoromethyl)phenyl]-N-pyridin-3-yloxamide
CID 86807604
diethyl 5-[[(E)-1-hydroxy-3-oxo-1-phenyl-3-(pyridin-3-ylamino)prop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 135676371
4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide
CID 148642856
4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide
CID 58791111
N-pyridin-3-ylbenzamide;dihydrochloride
CID 174671785
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-pyridin-2-yloxamide
CID 108515817
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethyl)urea
CID 3818400
1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 151516113

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide (CID 135517198) is (E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide is O=C(Nc1cccnc1)C(/N=N/c1ccc(Cl)c(C(F)(F)F)c1)=C(\O)c1ccccc1.
What is the InChIKey of (E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide?
The InChIKey is JACGINFOAOSMLZ-XYNJFPDTSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2/c22-17-9-8-14(11-16(17)21(23,24)25)28-29-18(19(30)13-5-2-1-3-6-13)20(31)27-15-7-4-10-26-12-15/h1-12,30H,(H,27,31)/b19-18+,29-28+.
What are the key properties of (E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide?
(E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide has a molecular weight of 446.82 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 135517198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).