1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol

C24H32FNO3 — CID 138959573

IUPAC1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(C)c(OCC(O)CN2CCC(C(O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H32FNO3/c1-16-12-17(2)18(3)23(13-16)29-15-22(27)14-26-10-8-20(9-11-26)24(28)19-4-6-21(25)7-5-19/h4-7,12-13,20,22,24,27-28H,8-11,14-15H2,1-3H3
InChIKeyACHMLCVGVNQVCG-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.94
Rot. Bonds7

About 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol

1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol (PubChem CID 138959573) has the molecular formula C24H32FNO3 and a molecular weight of 401.52 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
PubChem CID138959573
Molecular FormulaC24H32FNO3
Molecular Weight401.52 g/mol
Exact Mass401.24
IUPAC Name1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(C)c(OCC(O)CN2CCC(C(O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H32FNO3/c1-16-12-17(2)18(3)23(13-16)29-15-22(27)14-26-10-8-20(9-11-26)24(28)19-4-6-21(25)7-5-19/h4-7,12-13,20,22,24,27-28H,8-11,14-15H2,1-3H3
InChIKeyACHMLCVGVNQVCG-UHFFFAOYSA-N
XLogP3.94
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(2,6-dimethylphenoxy)-3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propan-2-ol
CID 138959567
1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 138959623
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-phenoxypropan-2-ol
CID 138959633
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138959584
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 138959643
1-(3-methylpiperidin-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
CID 16798660
ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate
CID 16807234
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 23940413
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 34064800
1-(2-fluorophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 45126222
1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol
CID 11398927

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol (CID 138959573) is 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol is Cc1cc(C)c(C)c(OCC(O)CN2CCC(C(O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The InChIKey is ACHMLCVGVNQVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO3/c1-16-12-17(2)18(3)23(13-16)29-15-22(27)14-26-10-8-20(9-11-26)24(28)19-4-6-21(25)7-5-19/h4-7,12-13,20,22,24,27-28H,8-11,14-15H2,1-3H3.
What are the key properties of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol?
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol has a molecular weight of 401.52 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 138959573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).