2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide

C22H31F2N3O2 — CID 56569608

IUPAC2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)=CCN1CCC(NC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)CC1
InChIInChI=1S/C22H31F2N3O2/c1-14(2)8-11-27-12-9-16(10-13-27)25-22(29)20(15(3)4)26-21(28)19-17(23)6-5-7-18(19)24/h5-8,15-16,20H,9-13H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyVGDBHBXWTYPYIN-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.27
Rot. Bonds7

About 2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide

2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 56569608) has the molecular formula C22H31F2N3O2 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID56569608
Molecular FormulaC22H31F2N3O2
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)=CCN1CCC(NC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)CC1
InChIInChI=1S/C22H31F2N3O2/c1-14(2)8-11-27-12-9-16(10-13-27)25-22(29)20(15(3)4)26-21(28)19-17(23)6-5-7-18(19)24/h5-8,15-16,20H,9-13H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyVGDBHBXWTYPYIN-UHFFFAOYSA-N
XLogP3.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-[1-[[1-(furan-3-carbonyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42943156
N-[1-(dicyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 86920575
4-fluoro-N-[3-methyl-1-oxo-1-[(1-propylpiperidin-4-yl)amino]butan-2-yl]benzamide
CID 78810006
2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide
CID 86894333
2,6-difluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzamide
CID 24540039
2,6-difluoro-N-[3-methyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]benzamide
CID 46561548
2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 120947312
4-chloro-N-[3-methyl-1-oxo-1-[(1-propylpiperidin-4-yl)amino]butan-2-yl]benzamide
CID 78809641
N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 8927888
N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-(3-propan-2-ylphenoxy)propanamide
CID 56569537
N-[(2S)-1-(3,4-dihydro-2H-chromen-4-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55942917
2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide
CID 112790654

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide (CID 56569608) is 2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide is CC(C)=CCN1CCC(NC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)CC1.
What is the InChIKey of 2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is VGDBHBXWTYPYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O2/c1-14(2)8-11-27-12-9-16(10-13-27)25-22(29)20(15(3)4)26-21(28)19-17(23)6-5-7-18(19)24/h5-8,15-16,20H,9-13H2,1-4H3,(H,25,29)(H,26,28).
What are the key properties of 2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide?
2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 407.51 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 56569608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).