1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one

C22H26FNO3 — CID 139010073

IUPAC1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one
SMILESCC(O)(CC(=O)N1CCC(O)(Cc2ccccc2F)CC1)c1ccccc1
InChIInChI=1S/C22H26FNO3/c1-21(26,18-8-3-2-4-9-18)16-20(25)24-13-11-22(27,12-14-24)15-17-7-5-6-10-19(17)23/h2-10,26-27H,11-16H2,1H3
InChIKeyIWXSPSRUVKSQLA-UHFFFAOYSA-N
MW371.45 g/mol
LogP3.02
Rot. Bonds5

About 1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one

1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one (PubChem CID 139010073) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is 1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one
PubChem CID139010073
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one
SMILESCC(O)(CC(=O)N1CCC(O)(Cc2ccccc2F)CC1)c1ccccc1
InChIInChI=1S/C22H26FNO3/c1-21(26,18-8-3-2-4-9-18)16-20(25)24-13-11-22(27,12-14-24)15-17-7-5-6-10-19(17)23/h2-10,26-27H,11-16H2,1H3
InChIKeyIWXSPSRUVKSQLA-UHFFFAOYSA-N
XLogP3.02
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one?
The IUPAC name of 1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one (CID 139010073) is 1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one?
The canonical SMILES for 1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one is CC(O)(CC(=O)N1CCC(O)(Cc2ccccc2F)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one?
The InChIKey is IWXSPSRUVKSQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-21(26,18-8-3-2-4-9-18)16-20(25)24-13-11-22(27,12-14-24)15-17-7-5-6-10-19(17)23/h2-10,26-27H,11-16H2,1H3.
What are the key properties of 1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one?
1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one has a molecular weight of 371.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-hydroxy-3-phenylbutan-1-one is sourced from PubChem (CID 139010073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).