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

C22H22F2N2O5 — CID 130347713

IUPACN-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
SMILESCOc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(OC)C(F)F)cc2)cc1
InChIInChI=1S/C22H22F2N2O5/c1-22(31-3,21(23)24)18(20(28)26-29)25-19(27)16-10-6-14(7-11-16)4-5-15-8-12-17(30-2)13-9-15/h6-13,18,21,29H,1-3H3,(H,25,27)(H,26,28)/t18-,22?/m1/s1
InChIKeyLTVAFJIAAYLMMN-ZZWBGTBQSA-N
MW432.42 g/mol
LogP2.37
Rot. Bonds7

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

N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide (PubChem CID 130347713) has the molecular formula C22H22F2N2O5 and a molecular weight of 432.42 g/mol. Its IUPAC name is N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
PubChem CID130347713
Molecular FormulaC22H22F2N2O5
Molecular Weight432.42 g/mol
Exact Mass432.15
IUPAC NameN-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
SMILESCOc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(OC)C(F)F)cc2)cc1
InChIInChI=1S/C22H22F2N2O5/c1-22(31-3,21(23)24)18(20(28)26-29)25-19(27)16-10-6-14(7-11-16)4-5-15-8-12-17(30-2)13-9-15/h6-13,18,21,29H,1-3H3,(H,25,27)(H,26,28)/t18-,22?/m1/s1
InChIKeyLTVAFJIAAYLMMN-ZZWBGTBQSA-N
XLogP2.37
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 52.37
H-Bond Donors ≤ 53
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-[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-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide
CID 130347759
N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
CID 130347607
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-[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)-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
N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide
CID 87085407
4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid
CID 87085086
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-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide
CID 123176699

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-methoxyphenyl)ethynyl]benzamide?
The IUPAC name of N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide (CID 130347713) is N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)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-methoxyphenyl)ethynyl]benzamide?
The canonical SMILES for N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide is COc1ccc(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-methoxyphenyl)ethynyl]benzamide?
The InChIKey is LTVAFJIAAYLMMN-ZZWBGTBQSA-N. The full InChI is InChI=1S/C22H22F2N2O5/c1-22(31-3,21(23)24)18(20(28)26-29)25-19(27)16-10-6-14(7-11-16)4-5-15-8-12-17(30-2)13-9-15/h6-13,18,21,29H,1-3H3,(H,25,27)(H,26,28)/t18-,22?/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-methoxyphenyl)ethynyl]benzamide?
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide has a molecular weight of 432.42 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 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-methoxyphenyl)ethynyl]benzamide is sourced from PubChem (CID 130347713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).