[(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid

C21H22BClF3NO4 — CID 58361591

IUPAC[(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid
SMILESCC(C)(NC(=O)c1ccccc1C(F)(F)F)C(=O)C[C@@H](Cc1ccc(Cl)cc1)B(O)O
InChIInChI=1S/C21H22BClF3NO4/c1-20(2,27-19(29)16-5-3-4-6-17(16)21(24,25)26)18(28)12-14(22(30)31)11-13-7-9-15(23)10-8-13/h3-10,14,30-31H,11-12H2,1-2H3,(H,27,29)/t14-/m1/s1
InChIKeyBMACJYBOUMGVOJ-CQSZACIVSA-N
MW455.67 g/mol
LogP3.91
Rot. Bonds8

About [(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid

[(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid (PubChem CID 58361591) has the molecular formula C21H22BClF3NO4 and a molecular weight of 455.67 g/mol. Its IUPAC name is [(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid
PubChem CID58361591
Molecular FormulaC21H22BClF3NO4
Molecular Weight455.67 g/mol
Exact Mass455.13
IUPAC Name[(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid
SMILESCC(C)(NC(=O)c1ccccc1C(F)(F)F)C(=O)C[C@@H](Cc1ccc(Cl)cc1)B(O)O
InChIInChI=1S/C21H22BClF3NO4/c1-20(2,27-19(29)16-5-3-4-6-17(16)21(24,25)26)18(28)12-14(22(30)31)11-13-7-9-15(23)10-8-13/h3-10,14,30-31H,11-12H2,1-2H3,(H,27,29)/t14-/m1/s1
InChIKeyBMACJYBOUMGVOJ-CQSZACIVSA-N
XLogP3.91
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.67
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid with MolForge

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Related Compounds

N-[1-(4-chlorophenyl)-2,3-dimethyl-1-oxobutan-2-yl]benzamide
CID 70695208
N-[1-(3-acetylphenyl)-1-methyl-ethyl]-2-(4-chlorophenyl)acetamide
CID 70850946
N-[1-(4-chlorophenyl)-1-oxopentan-2-yl]benzamide
CID 70695207
N-[1-(4-chlorobenzoyl)cyclobutyl]benzamide
CID 70695209
N-(tert-butyl)-4-chloro-2-(1-fluoroethyl)benzamide
CID 177897430
N-[2,4-bis(4-chlorophenyl)-4-oxobutan-2-yl]acetamide
CID 102590182
2-(4-chlorobenzoyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 25674755
N-Trifluoroacetyl-dehydronorketamine
CID 91694489
N-Heptafluorobutyryl-dehydronorketamine
CID 91694659
N-Pentafluorobenzoyl-dehydronorketamine
CID 91742053
N-[2-(4-chlorophenyl)-2-oxoethyl]-2-(trifluoromethyl)benzamide
CID 2743748
N-(2-methyl-1-oxo-1-phenylpropan-2-yl)-2-(trifluoromethyl)benzamide
CID 12010042

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid?
The IUPAC name of [(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid (CID 58361591) is [(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid is CC(C)(NC(=O)c1ccccc1C(F)(F)F)C(=O)C[C@@H](Cc1ccc(Cl)cc1)B(O)O.
What is the InChIKey of [(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid?
The InChIKey is BMACJYBOUMGVOJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22BClF3NO4/c1-20(2,27-19(29)16-5-3-4-6-17(16)21(24,25)26)18(28)12-14(22(30)31)11-13-7-9-15(23)10-8-13/h3-10,14,30-31H,11-12H2,1-2H3,(H,27,29)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid?
[(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid has a molecular weight of 455.67 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chlorophenyl)-5-methyl-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid is sourced from PubChem (CID 58361591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).