[3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone

C22H26FNO3 — CID 70712511

IUPAC[3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone
SMILESCOC[C@]1(O)CCN(C(=O)c2cccc(-c3cccc(F)c3)c2)CC1(C)C
InChIInChI=1S/C22H26FNO3/c1-21(2)14-24(11-10-22(21,26)15-27-3)20(25)18-8-4-6-16(12-18)17-7-5-9-19(23)13-17/h4-9,12-13,26H,10-11,14-15H2,1-3H3/t22-/m1/s1
InChIKeyRLGDDRADMWLNCY-JOCHJYFZSA-N
MW371.45 g/mol
LogP3.74
Rot. Bonds4

About [3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone

[3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone (PubChem CID 70712511) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is [3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone
PubChem CID70712511
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name[3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone
SMILESCOC[C@]1(O)CCN(C(=O)c2cccc(-c3cccc(F)c3)c2)CC1(C)C
InChIInChI=1S/C22H26FNO3/c1-21(2)14-24(11-10-22(21,26)15-27-3)20(25)18-8-4-6-16(12-18)17-7-5-9-19(23)13-17/h4-9,12-13,26H,10-11,14-15H2,1-3H3/t22-/m1/s1
InChIKeyRLGDDRADMWLNCY-JOCHJYFZSA-N
XLogP3.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 156607304
(3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103726936
2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone
CID 70714801
(3-fluorophenyl)-[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]methanone
CID 132649138
[3-(4-fluorophenyl)phenyl]-[(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone
CID 133111598
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
(3-fluorophenyl)-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97396880
(3-fluorophenyl)-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97491878
(3-fluorophenyl)-[1-(2-methoxyethyl)-1,9-diazaspiro[4.6]undecan-9-yl]methanone
CID 131687377
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluorophenyl)phenyl]methanone
CID 72850012
1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 78085236
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone
CID 118782589

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone (CID 70712511) is [3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone is COC[C@]1(O)CCN(C(=O)c2cccc(-c3cccc(F)c3)c2)CC1(C)C.
What is the InChIKey of [3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone?
The InChIKey is RLGDDRADMWLNCY-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-21(2)14-24(11-10-22(21,26)15-27-3)20(25)18-8-4-6-16(12-18)17-7-5-9-19(23)13-17/h4-9,12-13,26H,10-11,14-15H2,1-3H3/t22-/m1/s1.
What are the key properties of [3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone?
[3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone has a molecular weight of 371.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 70712511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).