N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide

C22H17F3N2O4 — CID 59417401

IUPACN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(C(F)(F)F)cc2)cc1)C(=O)NO
InChIInChI=1S/C22H17F3N2O4/c1-14(28)19(21(30)27-31)26-20(29)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(13-9-16)22(23,24)25/h6-14,19,28,31H,1H3,(H,26,29)(H,27,30)/t14-,19+/m1/s1
InChIKeyJZTGASSTGPBXJV-KUHUBIRLSA-N
MW430.38 g/mol
LogP2.09
Rot. Bonds4

About N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide (PubChem CID 59417401) has the molecular formula C22H17F3N2O4 and a molecular weight of 430.38 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
PubChem CID59417401
Molecular FormulaC22H17F3N2O4
Molecular Weight430.38 g/mol
Exact Mass430.11
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(C(F)(F)F)cc2)cc1)C(=O)NO
InChIInChI=1S/C22H17F3N2O4/c1-14(28)19(21(30)27-31)26-20(29)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(13-9-16)22(23,24)25/h6-14,19,28,31H,1H3,(H,26,29)(H,27,30)/t14-,19+/m1/s1
InChIKeyJZTGASSTGPBXJV-KUHUBIRLSA-N
XLogP2.09
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]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

4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698197
tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid
CID 87111053
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 25165077
4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052
3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 24707245
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-(2-methylpropylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
CID 59697534
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane
CID 158980278
4-[4-[4-[[2-(2-hydroxyethylamino)acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698282
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide
CID 59417244
4-[2-[4-[(2,2-difluoroethylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 162545741
4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 171510109
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-(propylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane
CID 159022997

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide (CID 59417401) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(C(F)(F)F)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide?
The InChIKey is JZTGASSTGPBXJV-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H17F3N2O4/c1-14(28)19(21(30)27-31)26-20(29)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(13-9-16)22(23,24)25/h6-14,19,28,31H,1H3,(H,26,29)(H,27,30)/t14-,19+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide?
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide has a molecular weight of 430.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 59417401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).