1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride

C22H29ClFNO4 — CID 138959584

IUPAC1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride
SMILESCOc1ccc(OCC(O)CN2CCC(C(O)c3ccc(F)cc3)CC2)cc1.Cl
InChIInChI=1S/C22H28FNO4.ClH/c1-27-20-6-8-21(9-7-20)28-15-19(25)14-24-12-10-17(11-13-24)22(26)16-2-4-18(23)5-3-16;/h2-9,17,19,22,25-26H,10-15H2,1H3;1H
InChIKeyAAPPAAVVTBUKLX-UHFFFAOYSA-N
MW425.93 g/mol
LogP3.44
Rot. Bonds8

About 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride

1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride (PubChem CID 138959584) has the molecular formula C22H29ClFNO4 and a molecular weight of 425.93 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride
PubChem CID138959584
Molecular FormulaC22H29ClFNO4
Molecular Weight425.93 g/mol
Exact Mass425.18
IUPAC Name1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride
SMILESCOc1ccc(OCC(O)CN2CCC(C(O)c3ccc(F)cc3)CC2)cc1.Cl
InChIInChI=1S/C22H28FNO4.ClH/c1-27-20-6-8-21(9-7-20)28-15-19(25)14-24-12-10-17(11-13-24)22(26)16-2-4-18(23)5-3-16;/h2-9,17,19,22,25-26H,10-15H2,1H3;1H
InChIKeyAAPPAAVVTBUKLX-UHFFFAOYSA-N
XLogP3.44
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-phenoxypropan-2-ol
CID 138959633
1-(2,6-dimethylphenoxy)-3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propan-2-ol
CID 138959567
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 138959573
1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 138959623
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanol
CID 10737302
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 138959643
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 141041914
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 55466655
(4-methoxyphenyl)-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanol
CID 54146924
1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 111148127
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 51623853
1-[1-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]imidazolidin-2-one
CID 94392487

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride (CID 138959584) is 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride is COc1ccc(OCC(O)CN2CCC(C(O)c3ccc(F)cc3)CC2)cc1.Cl.
What is the InChIKey of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride?
The InChIKey is AAPPAAVVTBUKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO4.ClH/c1-27-20-6-8-21(9-7-20)28-15-19(25)14-24-12-10-17(11-13-24)22(26)16-2-4-18(23)5-3-16;/h2-9,17,19,22,25-26H,10-15H2,1H3;1H.
What are the key properties of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride?
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride has a molecular weight of 425.93 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138959584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).