3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide

C18H18F3N3O4 — CID 143173044

IUPAC3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide
SMILESCc1ccc(Nc2c(C(=O)NOCCO)cc(CNC=O)c(F)c2F)c(F)c1
InChIInChI=1S/C18H18F3N3O4/c1-10-2-3-14(13(19)6-10)23-17-12(18(27)24-28-5-4-25)7-11(8-22-9-26)15(20)16(17)21/h2-3,6-7,9,23,25H,4-5,8H2,1H3,(H,22,26)(H,24,27)
InChIKeyQAKAWUNDBZMZBN-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.06
Rot. Bonds9

About 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide

3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide (PubChem CID 143173044) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide
PubChem CID143173044
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide
SMILESCc1ccc(Nc2c(C(=O)NOCCO)cc(CNC=O)c(F)c2F)c(F)c1
InChIInChI=1S/C18H18F3N3O4/c1-10-2-3-14(13(19)6-10)23-17-12(18(27)24-28-5-4-25)7-11(8-22-9-26)15(20)16(17)21/h2-3,6-7,9,23,25H,4-5,8H2,1H3,(H,22,26)(H,24,27)
InChIKeyQAKAWUNDBZMZBN-UHFFFAOYSA-N
XLogP2.06
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane
CID 143173037
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
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide
CID 11606734
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)-pyridin-4-ylmethoxyiminomethyl]benzamide
CID 143019243
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide
CID 59348016
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(hydroxyamino)methyl]benzamide;ethane
CID 143173019
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide
CID 11519788
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide
CID 87260239
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane
CID 143173110

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide (CID 143173044) is 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide is Cc1ccc(Nc2c(C(=O)NOCCO)cc(CNC=O)c(F)c2F)c(F)c1.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide?
The InChIKey is QAKAWUNDBZMZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-10-2-3-14(13(19)6-10)23-17-12(18(27)24-28-5-4-25)7-11(8-22-9-26)15(20)16(17)21/h2-3,6-7,9,23,25H,4-5,8H2,1H3,(H,22,26)(H,24,27).
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide?
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide has a molecular weight of 397.35 g/mol, XLogP of 2.06, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 143173044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).