2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C21H22F3N3O4 — CID 55342334

IUPAC2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(Oc1ccccc1F)C(=O)NNC(=O)C(NC(=O)c1c(F)cccc1F)C(C)C
InChIInChI=1S/C21H22F3N3O4/c1-11(2)18(25-20(29)17-14(23)8-6-9-15(17)24)21(30)27-26-19(28)12(3)31-16-10-5-4-7-13(16)22/h4-12,18H,1-3H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyCKCHWGZQWYZKHF-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.47
Rot. Bonds7

About 2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55342334) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55342334
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Name2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(Oc1ccccc1F)C(=O)NNC(=O)C(NC(=O)c1c(F)cccc1F)C(C)C
InChIInChI=1S/C21H22F3N3O4/c1-11(2)18(25-20(29)17-14(23)8-6-9-15(17)24)21(30)27-26-19(28)12(3)31-16-10-5-4-7-13(16)22/h4-12,18H,1-3H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyCKCHWGZQWYZKHF-UHFFFAOYSA-N
XLogP2.47
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 9372574
N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55937323
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,6-difluorobenzohydrazide
CID 43008416
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
2-(2-fluorophenoxy)-N'-[2-(2-fluorophenoxy)acetyl]propanehydrazide
CID 51156370
1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea
CID 8767721
2-(2-fluorophenoxy)-N'-(2-methoxyacetyl)propanehydrazide
CID 47102861
1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-(2-methoxyphenyl)urea
CID 51980854
5-bromo-2-fluoro-N'-[2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 43005319
N-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 40706020
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide
CID 29266182
2,3-dichloro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 55741094

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55342334) is 2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(Oc1ccccc1F)C(=O)NNC(=O)C(NC(=O)c1c(F)cccc1F)C(C)C.
What is the InChIKey of 2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is CKCHWGZQWYZKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-11(2)18(25-20(29)17-14(23)8-6-9-15(17)24)21(30)27-26-19(28)12(3)31-16-10-5-4-7-13(16)22/h4-12,18H,1-3H3,(H,25,29)(H,26,28)(H,27,30).
What are the key properties of 2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 437.42 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55342334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).