[[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite

C18H21F2N2O5P — CID 171510165

IUPAC[[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite
SMILESCOP(O)ONC(=O)C(NC(=O)c1ccc(C#CC2CC2)cc1)C(C)C(F)F
InChIInChI=1S/C18H21F2N2O5P/c1-11(16(19)20)15(18(24)22-27-28(25)26-2)21-17(23)14-9-7-13(8-10-14)6-5-12-3-4-12/h7-12,15-16,25H,3-4H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyNAHYZJJYQGWRDL-UHFFFAOYSA-N
MW414.35 g/mol
LogP2.36
Rot. Bonds8

About [[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite

[[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite (PubChem CID 171510165) has the molecular formula C18H21F2N2O5P and a molecular weight of 414.35 g/mol. Its IUPAC name is [[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite.

Molecular Properties

Compound Name[[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite
PubChem CID171510165
Molecular FormulaC18H21F2N2O5P
Molecular Weight414.35 g/mol
Exact Mass414.12
IUPAC Name[[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite
SMILESCOP(O)ONC(=O)C(NC(=O)c1ccc(C#CC2CC2)cc1)C(C)C(F)F
InChIInChI=1S/C18H21F2N2O5P/c1-11(16(19)20)15(18(24)22-27-28(25)26-2)21-17(23)14-9-7-13(8-10-14)6-5-12-3-4-12/h7-12,15-16,25H,3-4H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyNAHYZJJYQGWRDL-UHFFFAOYSA-N
XLogP2.36
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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
4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide
CID 145391438
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
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide
CID 89047887
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727
N-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
CID 59417030
4-(2-cyclopropylethynyl)-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 53384867
N-[4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide
CID 145391421
4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052
methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate
CID 163704189
N-[(1R)-1-cyclohexylethyl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
CID 56587993
1-(2-cyclopropylethynyl)-4-propan-2-ylbenzene
CID 130055881

Frequently Asked Questions

What is the IUPAC name of [[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite?
The IUPAC name of [[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite (CID 171510165) is [[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite.
What is the SMILES notation for [[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite?
The canonical SMILES for [[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite is COP(O)ONC(=O)C(NC(=O)c1ccc(C#CC2CC2)cc1)C(C)C(F)F.
What is the InChIKey of [[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite?
The InChIKey is NAHYZJJYQGWRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N2O5P/c1-11(16(19)20)15(18(24)22-27-28(25)26-2)21-17(23)14-9-7-13(8-10-14)6-5-12-3-4-12/h7-12,15-16,25H,3-4H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of [[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite?
[[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite has a molecular weight of 414.35 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite is sourced from PubChem (CID 171510165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).