N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide

C23H25F2N3O4 — CID 130347776

IUPACN-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide
SMILESCN(C)Cc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(O)C(F)F)cc2)cc1
InChIInChI=1S/C23H25F2N3O4/c1-23(31,22(24)25)19(21(30)27-32)26-20(29)18-12-10-16(11-13-18)5-4-15-6-8-17(9-7-15)14-28(2)3/h6-13,19,22,31-32H,14H2,1-3H3,(H,26,29)(H,27,30)/t19-,23?/m1/s1
InChIKeyYSPPXTSTQGDCAO-HWYAHNCWSA-N
MW445.47 g/mol
LogP1.77
Rot. Bonds7

About N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide

N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide (PubChem CID 130347776) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide
PubChem CID130347776
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC NameN-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide
SMILESCN(C)Cc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(O)C(F)F)cc2)cc1
InChIInChI=1S/C23H25F2N3O4/c1-23(31,22(24)25)19(21(30)27-32)26-20(29)18-12-10-16(11-13-18)5-4-15-6-8-17(9-7-15)14-28(2)3/h6-13,19,22,31-32H,14H2,1-3H3,(H,26,29)(H,27,30)/t19-,23?/m1/s1
InChIKeyYSPPXTSTQGDCAO-HWYAHNCWSA-N
XLogP1.77
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(hydroxymethyl)phenyl]ethynyl]benzamide
CID 130347602
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(dimethylamino)methyl]benzamide
CID 89047890
N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide
CID 87084906
4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide
CID 130347615
N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(1-methylaziridin-2-yl)ethynyl]benzamide;ethene
CID 171509950
N-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide
CID 171510026
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
CID 130347713
N-[4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87072920
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide
CID 59417008
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[4-(4-hydroxyphenyl)buta-1,3-diynyl]benzamide
CID 87084841
[[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate
CID 138675299
N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide
CID 87085407

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide (CID 130347776) is N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide is CN(C)Cc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(O)C(F)F)cc2)cc1.
What is the InChIKey of N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide?
The InChIKey is YSPPXTSTQGDCAO-HWYAHNCWSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-23(31,22(24)25)19(21(30)27-32)26-20(29)18-12-10-16(11-13-18)5-4-15-6-8-17(9-7-15)14-28(2)3/h6-13,19,22,31-32H,14H2,1-3H3,(H,26,29)(H,27,30)/t19-,23?/m1/s1.
What are the key properties of N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide?
N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide has a molecular weight of 445.47 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 130347776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).