4-(4-benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one

C22H26FNO3 — CID 54433710

IUPAC4-(4-benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one
SMILESO=C(CC(F)N1CCC(O)(Cc2ccccc2)CC1)C(O)c1ccccc1
InChIInChI=1S/C22H26FNO3/c23-20(15-19(25)21(26)18-9-5-2-6-10-18)24-13-11-22(27,12-14-24)16-17-7-3-1-4-8-17/h1-10,20-21,26-27H,11-16H2
InChIKeyWJGXKIBMBLIGRN-UHFFFAOYSA-N
MW371.45 g/mol
LogP3.04
Rot. Bonds7

About 4-(4-benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one

4-(4-benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one (PubChem CID 54433710) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is 4-(4-benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one.

Molecular Properties

Compound Name4-(4-benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one
PubChem CID54433710
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name4-(4-benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one
SMILESO=C(CC(F)N1CCC(O)(Cc2ccccc2)CC1)C(O)c1ccccc1
InChIInChI=1S/C22H26FNO3/c23-20(15-19(25)21(26)18-9-5-2-6-10-18)24-13-11-22(27,12-14-24)16-17-7-3-1-4-8-17/h1-10,20-21,26-27H,11-16H2
InChIKeyWJGXKIBMBLIGRN-UHFFFAOYSA-N
XLogP3.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Lobeline
CID 101616
Mepenzolate
CID 4057
(-)-Lobeline hydrochloride
CID 101615
Pipenzolate
CID 4832
1-Methyl-4-piperidyl benzilate
CID 77157
Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 1-methyl-3-piperidinyl ester
CID 62495
1-Ethyl-3-piperidinyl alpha-hydroxy-alpha-phenylbenzeneacetate
CID 62504
Phenoperidine
CID 11226
Lobeline, (+)-
CID 5288703
1-(4-Fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
CID 18367
2-(6-(2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethan-1-one
CID 3945
2-(6-(beta-Hydroxyphenethyl)-1-methyl-2-piperidyl)acetophenone hydrochloride
CID 46202

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one?
The IUPAC name of 4-(4-benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one (CID 54433710) is 4-(4-benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one.
What is the SMILES notation for 4-(4-benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one?
The canonical SMILES for 4-(4-benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one is O=C(CC(F)N1CCC(O)(Cc2ccccc2)CC1)C(O)c1ccccc1.
What is the InChIKey of 4-(4-benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one?
The InChIKey is WJGXKIBMBLIGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3/c23-20(15-19(25)21(26)18-9-5-2-6-10-18)24-13-11-22(27,12-14-24)16-17-7-3-1-4-8-17/h1-10,20-21,26-27H,11-16H2.
What are the key properties of 4-(4-benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one?
4-(4-benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one has a molecular weight of 371.45 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one is sourced from PubChem (CID 54433710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).