[3-(hydroxymethyl)-2-methoxyphenyl]-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol

C22H28FNO3 — CID 164724761

IUPAC[3-(hydroxymethyl)-2-methoxyphenyl]-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
SMILES[2H]C1([2H])N(CCc2ccc(F)cc2)C([2H])([2H])C([2H])([2H])C([2H])(C(O)c2cccc(CO)c2OC)C1([2H])[2H]
InChIInChI=1S/C22H28FNO3/c1-27-22-18(15-25)3-2-4-20(22)21(26)17-10-13-24(14-11-17)12-9-16-5-7-19(23)8-6-16/h2-8,17,21,25-26H,9-15H2,1H3/i10D2,11D2,13D2,14D2,17D
InChIKeyCAYQFJHIWLCNAS-OFXHMDDBSA-N
MW382.52 g/mol
LogP3.31
Rot. Bonds7

About [3-(hydroxymethyl)-2-methoxyphenyl]-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol

[3-(hydroxymethyl)-2-methoxyphenyl]-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol (PubChem CID 164724761) has the molecular formula C22H28FNO3 and a molecular weight of 382.52 g/mol. Its IUPAC name is [3-(hydroxymethyl)-2-methoxyphenyl]-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[3-(hydroxymethyl)-2-methoxyphenyl]-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
PubChem CID164724761
Molecular FormulaC22H28FNO3
Molecular Weight382.52 g/mol
Exact Mass382.26
IUPAC Name[3-(hydroxymethyl)-2-methoxyphenyl]-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
SMILES[2H]C1([2H])N(CCc2ccc(F)cc2)C([2H])([2H])C([2H])([2H])C([2H])(C(O)c2cccc(CO)c2OC)C1([2H])[2H]
InChIInChI=1S/C22H28FNO3/c1-27-22-18(15-25)3-2-4-20(22)21(26)17-10-13-24(14-11-17)12-9-16-5-7-19(23)8-6-16/h2-8,17,21,25-26H,9-15H2,1H3/i10D2,11D2,13D2,14D2,17D
InChIKeyCAYQFJHIWLCNAS-OFXHMDDBSA-N
XLogP3.31
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
CID 165010571
[3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-2-methoxyphenyl]methanol
CID 157172947
(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
CID 25242563
2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde
CID 59915472
(2,3-dimethoxyphenyl)-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methanol
CID 18786048
[(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate
CID 11080742
1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone
CID 11760841
1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)sulfanylpiperidine;hydrochloride
CID 141037033
[3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone
CID 42629841
[3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite
CID 21305587
[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol
CID 44582677
(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11534868

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-2-methoxyphenyl]-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol?
The IUPAC name of [3-(hydroxymethyl)-2-methoxyphenyl]-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol (CID 164724761) is [3-(hydroxymethyl)-2-methoxyphenyl]-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol.
What is the SMILES notation for [3-(hydroxymethyl)-2-methoxyphenyl]-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol?
The canonical SMILES for [3-(hydroxymethyl)-2-methoxyphenyl]-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol is [2H]C1([2H])N(CCc2ccc(F)cc2)C([2H])([2H])C([2H])([2H])C([2H])(C(O)c2cccc(CO)c2OC)C1([2H])[2H].
What is the InChIKey of [3-(hydroxymethyl)-2-methoxyphenyl]-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol?
The InChIKey is CAYQFJHIWLCNAS-OFXHMDDBSA-N. The full InChI is InChI=1S/C22H28FNO3/c1-27-22-18(15-25)3-2-4-20(22)21(26)17-10-13-24(14-11-17)12-9-16-5-7-19(23)8-6-16/h2-8,17,21,25-26H,9-15H2,1H3/i10D2,11D2,13D2,14D2,17D.
What are the key properties of [3-(hydroxymethyl)-2-methoxyphenyl]-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol?
[3-(hydroxymethyl)-2-methoxyphenyl]-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol has a molecular weight of 382.52 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-2-methoxyphenyl]-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 164724761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).