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

C22H25ClFNO2 — CID 21324669

IUPAC4-(4-benzyl-4-hydroxypiperidin-1-yl)-2-chloro-4-fluoro-1-phenylbutan-1-one
SMILESO=C(c1ccccc1)C(Cl)CC(F)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C22H25ClFNO2/c23-19(21(26)18-9-5-2-6-10-18)15-20(24)25-13-11-22(27,12-14-25)16-17-7-3-1-4-8-17/h1-10,19-20,27H,11-16H2
InChIKeyZGQMIGLGRZVJIK-UHFFFAOYSA-N
MW389.90 g/mol
LogP4.23
Rot. Bonds7

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

4-(4-benzyl-4-hydroxypiperidin-1-yl)-2-chloro-4-fluoro-1-phenylbutan-1-one (PubChem CID 21324669) has the molecular formula C22H25ClFNO2 and a molecular weight of 389.90 g/mol. Its IUPAC name is 4-(4-benzyl-4-hydroxypiperidin-1-yl)-2-chloro-4-fluoro-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(4-benzyl-4-hydroxypiperidin-1-yl)-2-chloro-4-fluoro-1-phenylbutan-1-one
PubChem CID21324669
Molecular FormulaC22H25ClFNO2
Molecular Weight389.90 g/mol
Exact Mass389.16
IUPAC Name4-(4-benzyl-4-hydroxypiperidin-1-yl)-2-chloro-4-fluoro-1-phenylbutan-1-one
SMILESO=C(c1ccccc1)C(Cl)CC(F)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C22H25ClFNO2/c23-19(21(26)18-9-5-2-6-10-18)15-20(24)25-13-11-22(27,12-14-25)16-17-7-3-1-4-8-17/h1-10,19-20,27H,11-16H2
InChIKeyZGQMIGLGRZVJIK-UHFFFAOYSA-N
XLogP4.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-4-hydroxypiperidin-1-yl)-2-chloro-4-fluoro-1-phenylbutan-1-one?
The IUPAC name of 4-(4-benzyl-4-hydroxypiperidin-1-yl)-2-chloro-4-fluoro-1-phenylbutan-1-one (CID 21324669) is 4-(4-benzyl-4-hydroxypiperidin-1-yl)-2-chloro-4-fluoro-1-phenylbutan-1-one.
What is the SMILES notation for 4-(4-benzyl-4-hydroxypiperidin-1-yl)-2-chloro-4-fluoro-1-phenylbutan-1-one?
The canonical SMILES for 4-(4-benzyl-4-hydroxypiperidin-1-yl)-2-chloro-4-fluoro-1-phenylbutan-1-one is O=C(c1ccccc1)C(Cl)CC(F)N1CCC(O)(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzyl-4-hydroxypiperidin-1-yl)-2-chloro-4-fluoro-1-phenylbutan-1-one?
The InChIKey is ZGQMIGLGRZVJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO2/c23-19(21(26)18-9-5-2-6-10-18)15-20(24)25-13-11-22(27,12-14-25)16-17-7-3-1-4-8-17/h1-10,19-20,27H,11-16H2.
What are the key properties of 4-(4-benzyl-4-hydroxypiperidin-1-yl)-2-chloro-4-fluoro-1-phenylbutan-1-one?
4-(4-benzyl-4-hydroxypiperidin-1-yl)-2-chloro-4-fluoro-1-phenylbutan-1-one has a molecular weight of 389.90 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-4-hydroxypiperidin-1-yl)-2-chloro-4-fluoro-1-phenylbutan-1-one is sourced from PubChem (CID 21324669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).