1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone

C23H29FN2O3 — CID 167321730

IUPAC1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCOc1cccc(C2(O)CCN(C(=O)Cc3cccc(F)c3)CC2CN(C)C)c1
InChIInChI=1S/C23H29FN2O3/c1-25(2)15-19-16-26(22(27)13-17-6-4-8-20(24)12-17)11-10-23(19,28)18-7-5-9-21(14-18)29-3/h4-9,12,14,19,28H,10-11,13,15-16H2,1-3H3
InChIKeyFRHHUJHFLPXGFM-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.67
Rot. Bonds6

About 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone

1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 167321730) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
PubChem CID167321730
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCOc1cccc(C2(O)CCN(C(=O)Cc3cccc(F)c3)CC2CN(C)C)c1
InChIInChI=1S/C23H29FN2O3/c1-25(2)15-19-16-26(22(27)13-17-6-4-8-20(24)12-17)11-10-23(19,28)18-7-5-9-21(14-18)29-3/h4-9,12,14,19,28H,10-11,13,15-16H2,1-3H3
InChIKeyFRHHUJHFLPXGFM-UHFFFAOYSA-N
XLogP2.67
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Fluorophenyl)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 3946238
N-allyl-N-(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)-2-(4-methoxyphenyl)acetamide
CID 49798130
2-(3-Methoxy-phenyl)-1-[4-(3-phenyl-propyl)-piperazin-1-yl]-ethanone
CID 401820
1-(3-Methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one
CID 12741874
N-{[1-(4-fluoro-3-methoxybenzyl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide
CID 23723676
2-(3-Methoxy-phenyl)-1-{4-[2-(3-methoxy-phenyl)-ethyl]-piperazin-1-yl}-ethanone
CID 44364199
N-[1-(3,3-Diphenyl-propyl)-piperidin-4-yl]-2-(3-methoxy-phenyl)-N-methyl-acetamide
CID 44392203
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride
CID 46203843
2-Ethyl-1-[4-(3-methoxyphenyl)piperidin-1-yl]butan-1-one
CID 53316936
Cyclopentyl-[4-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 53323567
[4-(3-Methoxyphenyl)piperidin-1-yl]-phenylmethanone
CID 53324279
4-(2-Hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one
CID 3025634

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone (CID 167321730) is 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone is COc1cccc(C2(O)CCN(C(=O)Cc3cccc(F)c3)CC2CN(C)C)c1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is FRHHUJHFLPXGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-25(2)15-19-16-26(22(27)13-17-6-4-8-20(24)12-17)11-10-23(19,28)18-7-5-9-21(14-18)29-3/h4-9,12,14,19,28H,10-11,13,15-16H2,1-3H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone?
1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 400.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 167321730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).