[3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid

C23H28BClN2O4 — CID 68850355

IUPAC[3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid
SMILESCC(NC(=O)c1cccc(B(O)O)c1)C(C)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28BClN2O4/c1-15(16(2)26-22(28)19-4-3-5-20(14-19)24(30)31)23(29)27-12-10-18(11-13-27)17-6-8-21(25)9-7-17/h3-9,14-16,18,30-31H,10-13H2,1-2H3,(H,26,28)
InChIKeyOVGBYPVQKYMNRS-UHFFFAOYSA-N
MW442.75 g/mol
LogP2.18
Rot. Bonds6

About [3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid

[3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid (PubChem CID 68850355) has the molecular formula C23H28BClN2O4 and a molecular weight of 442.75 g/mol. Its IUPAC name is [3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid
PubChem CID68850355
Molecular FormulaC23H28BClN2O4
Molecular Weight442.75 g/mol
Exact Mass442.18
IUPAC Name[3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid
SMILESCC(NC(=O)c1cccc(B(O)O)c1)C(C)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28BClN2O4/c1-15(16(2)26-22(28)19-4-3-5-20(14-19)24(30)31)23(29)27-12-10-18(11-13-27)17-6-8-21(25)9-7-17/h3-9,14-16,18,30-31H,10-13H2,1-2H3,(H,26,28)
InChIKeyOVGBYPVQKYMNRS-UHFFFAOYSA-N
XLogP2.18
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.75
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid with MolForge

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Related Compounds

[3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate
CID 67300181
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 24758633
N-[(1R)-2-[4-(4-chlorophenyl)piperidin-1-yl]-1-cyclohexyl-2-oxoethyl]benzamide
CID 24758630
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 24759741
3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 143524766
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-3-(3-cyanophenyl)benzamide
CID 149068246
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,4,6-trimethylbenzamide;methane
CID 158727235
[amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium
CID 163915038
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide
CID 24759416
N-[4-[4-(4-chlorophenyl)-4-cyanopiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
CID 68847647
3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
CID 68848676
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 24759076

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid?
The IUPAC name of [3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid (CID 68850355) is [3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid?
The canonical SMILES for [3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid is CC(NC(=O)c1cccc(B(O)O)c1)C(C)C(=O)N1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid?
The InChIKey is OVGBYPVQKYMNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BClN2O4/c1-15(16(2)26-22(28)19-4-3-5-20(14-19)24(30)31)23(29)27-12-10-18(11-13-27)17-6-8-21(25)9-7-17/h3-9,14-16,18,30-31H,10-13H2,1-2H3,(H,26,28).
What are the key properties of [3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid?
[3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid has a molecular weight of 442.75 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 68850355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).