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

C23H24F2N4O5 — CID 130347759

IUPACN-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide
SMILESCNC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(OC)C(F)F)cc2)cc1
InChIInChI=1S/C23H24F2N4O5/c1-23(34-3,21(24)25)18(20(31)29-33)28-19(30)16-10-6-14(7-11-16)4-5-15-8-12-17(13-9-15)27-22(32)26-2/h6-13,18,21,33H,1-3H3,(H,28,30)(H,29,31)(H2,26,27,32)/t18-,23?/m1/s1
InChIKeyCOWJKKBTOPNHDW-FKSKYRLFSA-N
MW474.46 g/mol
LogP2.11
Rot. Bonds7

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

N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide (PubChem CID 130347759) has the molecular formula C23H24F2N4O5 and a molecular weight of 474.46 g/mol. Its IUPAC name is N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide
PubChem CID130347759
Molecular FormulaC23H24F2N4O5
Molecular Weight474.46 g/mol
Exact Mass474.17
IUPAC NameN-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide
SMILESCNC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(OC)C(F)F)cc2)cc1
InChIInChI=1S/C23H24F2N4O5/c1-23(34-3,21(24)25)18(20(31)29-33)28-19(30)16-10-6-14(7-11-16)4-5-15-8-12-17(13-9-15)27-22(32)26-2/h6-13,18,21,33H,1-3H3,(H,28,30)(H,29,31)(H2,26,27,32)/t18-,23?/m1/s1
InChIKeyCOWJKKBTOPNHDW-FKSKYRLFSA-N
XLogP2.11
TPSA128.79 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 52.11
H-Bond Donors ≤ 55
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

4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide
CID 87085029
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide
CID 130347591
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
CID 130347713
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)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[4-(4-hydroxyphenyl)buta-1,3-diynyl]benzamide
CID 87084841
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
4-[4-(4-chlorophenyl)buta-1,3-diynyl]-N-[4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide
CID 56928997
N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
CID 130347607
4-[2-(2-aminophenyl)ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide
CID 130347679
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide
CID 130347629
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)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide
CID 130347776

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide (CID 130347759) is N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide is CNC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(OC)C(F)F)cc2)cc1.
What is the InChIKey of N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide?
The InChIKey is COWJKKBTOPNHDW-FKSKYRLFSA-N. The full InChI is InChI=1S/C23H24F2N4O5/c1-23(34-3,21(24)25)18(20(31)29-33)28-19(30)16-10-6-14(7-11-16)4-5-15-8-12-17(13-9-15)27-22(32)26-2/h6-13,18,21,33H,1-3H3,(H,28,30)(H,29,31)(H2,26,27,32)/t18-,23?/m1/s1.
What are the key properties of N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide?
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide has a molecular weight of 474.46 g/mol, XLogP of 2.11, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide is sourced from PubChem (CID 130347759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).