4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide

C19H24F2N2O3 — CID 145391438

IUPAC4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide
SMILESCC(NC(=O)c1ccc(C#CC2CC2)cc1)C(C)C(F)F.CONC=O
InChIInChI=1S/C17H19F2NO.C2H5NO2/c1-11(16(18)19)12(2)20-17(21)15-9-7-14(8-10-15)6-5-13-3-4-13;1-5-3-2-4/h7-13,16H,3-4H2,1-2H3,(H,20,21);2H,1H3,(H,3,4)
InChIKeyJXWXRKNUBRQIQH-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.76
Rot. Bonds6

About 4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide

4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide (PubChem CID 145391438) has the molecular formula C19H24F2N2O3 and a molecular weight of 366.41 g/mol. Its IUPAC name is 4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide.

Molecular Properties

Compound Name4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide
PubChem CID145391438
Molecular FormulaC19H24F2N2O3
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide
SMILESCC(NC(=O)c1ccc(C#CC2CC2)cc1)C(C)C(F)F.CONC=O
InChIInChI=1S/C17H19F2NO.C2H5NO2/c1-11(16(18)19)12(2)20-17(21)15-9-7-14(8-10-15)6-5-13-3-4-13;1-5-3-2-4/h7-13,16H,3-4H2,1-2H3,(H,20,21);2H,1H3,(H,3,4)
InChIKeyJXWXRKNUBRQIQH-UHFFFAOYSA-N
XLogP2.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite
CID 171510165
4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 171510109
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
4-(2-cyclopropylethynyl)-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 53384867
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide
CID 89047887
4-(3-aminoprop-1-ynyl)-N-(1-cyclopropylpropan-2-yl)benzamide
CID 63996773
N-[(1R)-1-cyclohexylethyl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
CID 56587993
methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate
CID 71005929
N-(1-cyclopropylpropan-2-yl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 63994001
1-(2-cyclopropylethynyl)-4-propan-2-ylbenzene
CID 130055881
4-(3-aminoprop-1-ynyl)-N-(1-cyclohexylethyl)benzamide
CID 62406547
4-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)benzamide
CID 60821559

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide?
The IUPAC name of 4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide (CID 145391438) is 4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide.
What is the SMILES notation for 4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide?
The canonical SMILES for 4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide is CC(NC(=O)c1ccc(C#CC2CC2)cc1)C(C)C(F)F.CONC=O.
What is the InChIKey of 4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide?
The InChIKey is JXWXRKNUBRQIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO.C2H5NO2/c1-11(16(18)19)12(2)20-17(21)15-9-7-14(8-10-15)6-5-13-3-4-13;1-5-3-2-4/h7-13,16H,3-4H2,1-2H3,(H,20,21);2H,1H3,(H,3,4).
What are the key properties of 4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide?
4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide has a molecular weight of 366.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide is sourced from PubChem (CID 145391438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).