N-(1-amino-4,4-difluoro-3-methyl-1-oxobutan-2-yl)-4-[2-(1,1-dimethylaziridin-1-ium-2-yl)ethynyl]benzamide

C18H22F2N3O2+ — CID 171510133

IUPACN-(1-amino-4,4-difluoro-3-methyl-1-oxobutan-2-yl)-4-[2-(1,1-dimethylaziridin-1-ium-2-yl)ethynyl]benzamide
SMILESCC(C(F)F)C(NC(=O)c1ccc(C#CC2C[N+]2(C)C)cc1)C(N)=O
InChIInChI=1S/C18H21F2N3O2/c1-11(16(19)20)15(17(21)24)22-18(25)13-7-4-12(5-8-13)6-9-14-10-23(14,2)3/h4-5,7-8,11,14-16H,10H2,1-3H3,(H2-,21,22,24,25)/p+1
InChIKeyGTGGICXZNQPEFT-UHFFFAOYSA-O
MW350.39 g/mol
LogP0.98
Rot. Bonds5

About N-(1-amino-4,4-difluoro-3-methyl-1-oxobutan-2-yl)-4-[2-(1,1-dimethylaziridin-1-ium-2-yl)ethynyl]benzamide

N-(1-amino-4,4-difluoro-3-methyl-1-oxobutan-2-yl)-4-[2-(1,1-dimethylaziridin-1-ium-2-yl)ethynyl]benzamide (PubChem CID 171510133) has the molecular formula C18H22F2N3O2+ and a molecular weight of 350.39 g/mol. Its IUPAC name is N-(1-amino-4,4-difluoro-3-methyl-1-oxobutan-2-yl)-4-[2-(1,1-dimethylaziridin-1-ium-2-yl)ethynyl]benzamide.

Molecular Properties

Compound NameN-(1-amino-4,4-difluoro-3-methyl-1-oxobutan-2-yl)-4-[2-(1,1-dimethylaziridin-1-ium-2-yl)ethynyl]benzamide
PubChem CID171510133
Molecular FormulaC18H22F2N3O2+
Molecular Weight350.39 g/mol
Exact Mass350.17
IUPAC NameN-(1-amino-4,4-difluoro-3-methyl-1-oxobutan-2-yl)-4-[2-(1,1-dimethylaziridin-1-ium-2-yl)ethynyl]benzamide
SMILESCC(C(F)F)C(NC(=O)c1ccc(C#CC2C[N+]2(C)C)cc1)C(N)=O
InChIInChI=1S/C18H21F2N3O2/c1-11(16(19)20)15(17(21)24)22-18(25)13-7-4-12(5-8-13)6-9-14-10-23(14,2)3/h4-5,7-8,11,14-16H,10H2,1-3H3,(H2-,21,22,24,25)/p+1
InChIKeyGTGGICXZNQPEFT-UHFFFAOYSA-O
XLogP0.98
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 171510109
[[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite
CID 171510165
4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide
CID 145391438
N-[4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide
CID 145391421
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide
CID 59417208
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 25165077
4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[(2-fluoroethylamino)methyl]phenyl]ethynyl]benzamide
CID 59417004
(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 87084915
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(1-formylazetidin-3-yl)buta-1,3-diynyl]benzamide
CID 86296743
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4,4-difluoro-3-methyl-1-oxobutan-2-yl)-4-[2-(1,1-dimethylaziridin-1-ium-2-yl)ethynyl]benzamide?
The IUPAC name of N-(1-amino-4,4-difluoro-3-methyl-1-oxobutan-2-yl)-4-[2-(1,1-dimethylaziridin-1-ium-2-yl)ethynyl]benzamide (CID 171510133) is N-(1-amino-4,4-difluoro-3-methyl-1-oxobutan-2-yl)-4-[2-(1,1-dimethylaziridin-1-ium-2-yl)ethynyl]benzamide.
What is the SMILES notation for N-(1-amino-4,4-difluoro-3-methyl-1-oxobutan-2-yl)-4-[2-(1,1-dimethylaziridin-1-ium-2-yl)ethynyl]benzamide?
The canonical SMILES for N-(1-amino-4,4-difluoro-3-methyl-1-oxobutan-2-yl)-4-[2-(1,1-dimethylaziridin-1-ium-2-yl)ethynyl]benzamide is CC(C(F)F)C(NC(=O)c1ccc(C#CC2C[N+]2(C)C)cc1)C(N)=O.
What is the InChIKey of N-(1-amino-4,4-difluoro-3-methyl-1-oxobutan-2-yl)-4-[2-(1,1-dimethylaziridin-1-ium-2-yl)ethynyl]benzamide?
The InChIKey is GTGGICXZNQPEFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21F2N3O2/c1-11(16(19)20)15(17(21)24)22-18(25)13-7-4-12(5-8-13)6-9-14-10-23(14,2)3/h4-5,7-8,11,14-16H,10H2,1-3H3,(H2-,21,22,24,25)/p+1.
What are the key properties of N-(1-amino-4,4-difluoro-3-methyl-1-oxobutan-2-yl)-4-[2-(1,1-dimethylaziridin-1-ium-2-yl)ethynyl]benzamide?
N-(1-amino-4,4-difluoro-3-methyl-1-oxobutan-2-yl)-4-[2-(1,1-dimethylaziridin-1-ium-2-yl)ethynyl]benzamide has a molecular weight of 350.39 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4,4-difluoro-3-methyl-1-oxobutan-2-yl)-4-[2-(1,1-dimethylaziridin-1-ium-2-yl)ethynyl]benzamide is sourced from PubChem (CID 171510133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).