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

C22H23F2N3O4 — CID 130347615

IUPAC4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN)cc2)cc1)C(=O)NO
InChIInChI=1S/C22H23F2N3O4/c1-22(31-2,21(23)24)18(20(29)27-30)26-19(28)17-11-9-15(10-12-17)4-3-14-5-7-16(13-25)8-6-14/h5-12,18,21,30H,13,25H2,1-2H3,(H,26,28)(H,27,29)/t18-,22?/m1/s1
InChIKeyHKTNDDZDDSOPCT-ZZWBGTBQSA-N
MW431.44 g/mol
LogP1.82
Rot. Bonds7

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

4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 130347615) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is 4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID130347615
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Name4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN)cc2)cc1)C(=O)NO
InChIInChI=1S/C22H23F2N3O4/c1-22(31-2,21(23)24)18(20(29)27-30)26-19(28)17-11-9-15(10-12-17)4-3-14-5-7-16(13-25)8-6-14/h5-12,18,21,30H,13,25H2,1-2H3,(H,26,28)(H,27,29)/t18-,22?/m1/s1
InChIKeyHKTNDDZDDSOPCT-ZZWBGTBQSA-N
XLogP1.82
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.82
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
CID 130347713
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
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide
CID 130347759
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-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,3R)-3-[4-(aminomethyl)phenyl]-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide;sulfane
CID 157087094
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide
CID 59417008
N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
CID 130347607
N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide
CID 87085407
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[5-(aminomethyl)thiophen-2-yl]ethynyl]benzamide
CID 163415499

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide (CID 130347615) is 4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide is COC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN)cc2)cc1)C(=O)NO.
What is the InChIKey of 4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is HKTNDDZDDSOPCT-ZZWBGTBQSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c1-22(31-2,21(23)24)18(20(29)27-30)26-19(28)17-11-9-15(10-12-17)4-3-14-5-7-16(13-25)8-6-14/h5-12,18,21,30H,13,25H2,1-2H3,(H,26,28)(H,27,29)/t18-,22?/m1/s1.
What are the key properties of 4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide?
4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 431.44 g/mol, XLogP of 1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 130347615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).