3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide

C23H21F3N4O4 — CID 143019243

IUPAC3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide
SMILESCc1ccc(Nc2c(C(=O)NOCCO)cc(/C=N/OCc3ccncc3)c(F)c2F)c(F)c1
InChIInChI=1S/C23H21F3N4O4/c1-14-2-3-19(18(24)10-14)29-22-17(23(32)30-33-9-8-31)11-16(20(25)21(22)26)12-28-34-13-15-4-6-27-7-5-15/h2-7,10-12,29,31H,8-9,13H2,1H3,(H,30,32)/b28-12+
InChIKeyPIWNHWMXEPNXGJ-KVSWJAHQSA-N
MW474.44 g/mol
LogP3.76
Rot. Bonds10

About 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide

3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide (PubChem CID 143019243) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide
PubChem CID143019243
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide
SMILESCc1ccc(Nc2c(C(=O)NOCCO)cc(/C=N/OCc3ccncc3)c(F)c2F)c(F)c1
InChIInChI=1S/C23H21F3N4O4/c1-14-2-3-19(18(24)10-14)29-22-17(23(32)30-33-9-8-31)11-16(20(25)21(22)26)12-28-34-13-15-4-6-27-7-5-15/h2-7,10-12,29,31H,8-9,13H2,1H3,(H,30,32)/b28-12+
InChIKeyPIWNHWMXEPNXGJ-KVSWJAHQSA-N
XLogP3.76
TPSA105.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide
CID 72774102
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(Z)-2-hydroxyethoxyiminomethyl]benzamide
CID 143019291
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide
CID 143019288
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide
CID 143019238
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide
CID 143019240
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane
CID 143173110
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide
CID 72783529
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(3-hydroxypropoxyiminomethyl)benzamide
CID 85426389
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-(2-methylpropanoylamino)ethoxyiminomethyl]benzamide
CID 59348024
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyiminoethoxyiminomethyl]benzamide
CID 172962885
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methylsulfanylethoxyiminomethyl]benzamide
CID 11433043
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(2-hydroxyiminoethoxyiminomethyl)benzamide
CID 72818126

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide (CID 143019243) is 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide is Cc1ccc(Nc2c(C(=O)NOCCO)cc(/C=N/OCc3ccncc3)c(F)c2F)c(F)c1.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide?
The InChIKey is PIWNHWMXEPNXGJ-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-14-2-3-19(18(24)10-14)29-22-17(23(32)30-33-9-8-31)11-16(20(25)21(22)26)12-28-34-13-15-4-6-27-7-5-15/h2-7,10-12,29,31H,8-9,13H2,1H3,(H,30,32)/b28-12+.
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide?
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide has a molecular weight of 474.44 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide is sourced from PubChem (CID 143019243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).