4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide

C19H18F2N2O3 — CID 171510109

IUPAC4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESC[C@@H](C(F)F)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1)C(=O)NO
InChIInChI=1S/C19H18F2N2O3/c1-12(17(20)21)16(19(25)23-26)22-18(24)15-10-8-14(9-11-15)5-3-2-4-13-6-7-13/h8-13,16-17,26H,6-7H2,1H3,(H,22,24)(H,23,25)/t12-,16+/m1/s1
InChIKeyNBEDAZNALZGYMV-WBMJQRKESA-N
MW360.36 g/mol
LogP1.96
Rot. Bonds5

About 4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide

4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 171510109) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is 4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID171510109
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Name4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESC[C@@H](C(F)F)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1)C(=O)NO
InChIInChI=1S/C19H18F2N2O3/c1-12(17(20)21)16(19(25)23-26)22-18(24)15-10-8-14(9-11-15)5-3-2-4-13-6-7-13/h8-13,16-17,26H,6-7H2,1H3,(H,22,24)(H,23,25)/t12-,16+/m1/s1
InChIKeyNBEDAZNALZGYMV-WBMJQRKESA-N
XLogP1.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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

N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide
CID 59417208
[[2-[[4-(2-cyclopropylethynyl)benzoyl]amino]-4,4-difluoro-3-methylbutanoyl]amino] methyl hydrogen phosphite
CID 171510165
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
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzamide
CID 71465574
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-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 25165077
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-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698197
4-(2-cyclopropylethynyl)-N-(4,4-difluoro-3-methylbutan-2-yl)benzamide;N-methoxyformamide
CID 145391438
4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 155384654
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[(2-fluoroethylamino)methyl]phenyl]buta-1,3-diynyl]benzamide
CID 59417405

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 171510109) is 4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide is C[C@@H](C(F)F)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1)C(=O)NO.
What is the InChIKey of 4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is NBEDAZNALZGYMV-WBMJQRKESA-N. The full InChI is InChI=1S/C19H18F2N2O3/c1-12(17(20)21)16(19(25)23-26)22-18(24)15-10-8-14(9-11-15)5-3-2-4-13-6-7-13/h8-13,16-17,26H,6-7H2,1H3,(H,22,24)(H,23,25)/t12-,16+/m1/s1.
What are the key properties of 4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?
4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 360.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 171510109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).