1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone

C22H26FNO4 — CID 11760841

IUPAC1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone
SMILESCOc1cccc(C(O)C2CCN([11C](=O)Cc3ccc(F)cc3)CC2)c1OC
InChIInChI=1S/C22H26FNO4/c1-27-19-5-3-4-18(22(19)28-2)21(26)16-10-12-24(13-11-16)20(25)14-15-6-8-17(23)9-7-15/h3-9,16,21,26H,10-14H2,1-2H3/i20-1
InChIKeyQMAUAJCZJPDXCV-LRFGSCOBSA-N
MW386.45 g/mol
LogP3.36
Rot. Bonds6

About 1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone

1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone (PubChem CID 11760841) has the molecular formula C22H26FNO4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone.

Molecular Properties

Compound Name1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone
PubChem CID11760841
Molecular FormulaC22H26FNO4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone
SMILESCOc1cccc(C(O)C2CCN([11C](=O)Cc3ccc(F)cc3)CC2)c1OC
InChIInChI=1S/C22H26FNO4/c1-27-19-5-3-4-18(22(19)28-2)21(26)16-10-12-24(13-11-16)20(25)14-15-6-8-17(23)9-7-15/h3-9,16,21,26H,10-14H2,1-2H3/i20-1
InChIKeyQMAUAJCZJPDXCV-LRFGSCOBSA-N
XLogP3.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone with MolForge

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Related Compounds

2-(4-fluorophenyl)-1-[4-(3-methoxy-2-methylbenzoyl)piperidin-1-yl]ethanone
CID 142039589
(2,3-dimethoxyphenyl)-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methanol
CID 18786048
1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55679204
2-(4-fluorophenyl)-1-(4-propan-2-yloxypiperidin-1-yl)ethanone
CID 110725389
[(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate
CID 11080742
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone;hydrochloride
CID 119261256
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
2-(4-ethoxyphenyl)-N-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]acetamide
CID 108553901
2-(3,4-dimethoxyphenyl)-1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087404
2-(3,4-dimethoxyphenyl)-1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087627
2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone
CID 90589610

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone?
The IUPAC name of 1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone (CID 11760841) is 1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone.
What is the SMILES notation for 1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone?
The canonical SMILES for 1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone is COc1cccc(C(O)C2CCN([11C](=O)Cc3ccc(F)cc3)CC2)c1OC.
What is the InChIKey of 1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone?
The InChIKey is QMAUAJCZJPDXCV-LRFGSCOBSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-27-19-5-3-4-18(22(19)28-2)21(26)16-10-12-24(13-11-16)20(25)14-15-6-8-17(23)9-7-15/h3-9,16,21,26H,10-14H2,1-2H3/i20-1.
What are the key properties of 1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone?
1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone has a molecular weight of 386.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone is sourced from PubChem (CID 11760841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).