2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

C24H18F3N3O3 — CID 18532266

IUPAC2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(/C=C(/C#N)c2ccccn2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H18F3N3O3/c1-32-22-12-16(11-17(14-28)20-7-2-3-10-29-20)8-9-21(22)33-15-23(31)30-19-6-4-5-18(13-19)24(25,26)27/h2-13H,15H2,1H3,(H,30,31)/b17-11-
InChIKeyPDXFJRAPLXQAAO-BOPFTXTBSA-N
MW453.42 g/mol
LogP5.19
Rot. Bonds7

About 2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 18532266) has the molecular formula C24H18F3N3O3 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID18532266
Molecular FormulaC24H18F3N3O3
Molecular Weight453.42 g/mol
Exact Mass453.13
IUPAC Name2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(/C=C(/C#N)c2ccccn2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H18F3N3O3/c1-32-22-12-16(11-17(14-28)20-7-2-3-10-29-20)8-9-21(22)33-15-23(31)30-19-6-4-5-18(13-19)24(25,26)27/h2-13H,15H2,1H3,(H,30,31)/b17-11-
InChIKeyPDXFJRAPLXQAAO-BOPFTXTBSA-N
XLogP5.19
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 57365585
prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate
CID 43012176
(E)-2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126388229
2-[4-(2-cyano-2-phenylethenyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 3822178
(E)-2-pyridin-2-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 18532722
2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 3504215
methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate
CID 4875020
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2130619
N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126180123
2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3671106
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 7480568
N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide
CID 3702476

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 18532266) is 2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1cc(/C=C(/C#N)c2ccccn2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PDXFJRAPLXQAAO-BOPFTXTBSA-N. The full InChI is InChI=1S/C24H18F3N3O3/c1-32-22-12-16(11-17(14-28)20-7-2-3-10-29-20)8-9-21(22)33-15-23(31)30-19-6-4-5-18(13-19)24(25,26)27/h2-13H,15H2,1H3,(H,30,31)/b17-11-.
What are the key properties of 2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 453.42 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18532266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).