3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde

C24H19F3N2O — CID 165377865

IUPAC3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde
SMILESC=CNc1ccc(-c2cccc(/C=C/c3cc(C=O)ccc3C(F)(F)F)c2C)cn1
InChIInChI=1S/C24H19F3N2O/c1-3-28-23-12-10-20(14-29-23)21-6-4-5-18(16(21)2)8-9-19-13-17(15-30)7-11-22(19)24(25,26)27/h3-15H,1H2,2H3,(H,28,29)/b9-8+
InChIKeyNMLIZVGSHKARID-CMDGGOBGSA-N
MW408.42 g/mol
LogP6.61
Rot. Bonds6

About 3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde

3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde (PubChem CID 165377865) has the molecular formula C24H19F3N2O and a molecular weight of 408.42 g/mol. Its IUPAC name is 3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde
PubChem CID165377865
Molecular FormulaC24H19F3N2O
Molecular Weight408.42 g/mol
Exact Mass408.14
IUPAC Name3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde
SMILESC=CNc1ccc(-c2cccc(/C=C/c3cc(C=O)ccc3C(F)(F)F)c2C)cn1
InChIInChI=1S/C24H19F3N2O/c1-3-28-23-12-10-20(14-29-23)21-6-4-5-18(16(21)2)8-9-19-13-17(15-30)7-11-22(19)24(25,26)27/h3-15H,1H2,2H3,(H,28,29)/b9-8+
InChIKeyNMLIZVGSHKARID-CMDGGOBGSA-N
XLogP6.61
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Difenpiramide
CID 100472
Piketoprofen
CID 68801
4-propan-2-yl-N-pyridin-2-ylbenzamide
CID 898760
3-(2-(6-aminopyridin-3-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16109023
2-methyl-N-pyridin-2-ylbenzamide
CID 799062
N-[4-methyl-3-(2-morpholin-4-ylpyridin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296699
1,2-Diphenyl-2-(pyridin-2-ylamino)ethanone
CID 31559
N-(pyridin-2-yl)biphenyl-4-carboxamide
CID 669449
2-Methyl-N-(4-methyl-2-pyridinyl)benzamide
CID 3363325
N3-(6-aminopyridin-3-yl)-N1-(3-cyclohexylpropyl)-4-methylisophthalamide
CID 44560641
(3,4-Dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 888130
1-(2,4-Dimethylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 4878361

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde (CID 165377865) is 3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde is C=CNc1ccc(-c2cccc(/C=C/c3cc(C=O)ccc3C(F)(F)F)c2C)cn1.
What is the InChIKey of 3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde?
The InChIKey is NMLIZVGSHKARID-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H19F3N2O/c1-3-28-23-12-10-20(14-29-23)21-6-4-5-18(16(21)2)8-9-19-13-17(15-30)7-11-22(19)24(25,26)27/h3-15H,1H2,2H3,(H,28,29)/b9-8+.
What are the key properties of 3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde?
3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde has a molecular weight of 408.42 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 165377865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).