2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide

C19H18F5N3O2 — CID 55343399

IUPAC2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F5N3O2/c1-10(2)16(25-17(28)15-13(20)7-4-8-14(15)21)18(29)27-26-12-6-3-5-11(9-12)19(22,23)24/h3-10,16,26H,1-2H3,(H,25,28)(H,27,29)
InChIKeyMLBVPOJSRMMYFZ-UHFFFAOYSA-N
MW415.36 g/mol
LogP3.88
Rot. Bonds6

About 2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide

2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide (PubChem CID 55343399) has the molecular formula C19H18F5N3O2 and a molecular weight of 415.36 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide
PubChem CID55343399
Molecular FormulaC19H18F5N3O2
Molecular Weight415.36 g/mol
Exact Mass415.13
IUPAC Name2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F5N3O2/c1-10(2)16(25-17(28)15-13(20)7-4-8-14(15)21)18(29)27-26-12-6-3-5-11(9-12)19(22,23)24/h3-10,16,26H,1-2H3,(H,25,28)(H,27,29)
InChIKeyMLBVPOJSRMMYFZ-UHFFFAOYSA-N
XLogP3.88
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
N-[1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]propan-2-yl]benzamide
CID 55343312
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
CID 34978740
2,6-difluoro-N-[3-methyl-1-(3-methylanilino)-1-oxobutan-2-yl]benzamide
CID 43006925
2,6-difluoro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]benzamide
CID 43005455
2,6-difluoro-N-[3-methyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]benzamide
CID 46561548
N-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 42910277
2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55342334
N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55742227
N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51337726
(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2025588
N-[(2S)-1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138404

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide (CID 55343399) is 2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide is CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NNc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide?
The InChIKey is MLBVPOJSRMMYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N3O2/c1-10(2)16(25-17(28)15-13(20)7-4-8-14(15)21)18(29)27-26-12-6-3-5-11(9-12)19(22,23)24/h3-10,16,26H,1-2H3,(H,25,28)(H,27,29).
What are the key properties of 2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide?
2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide has a molecular weight of 415.36 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide is sourced from PubChem (CID 55343399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).