1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one

C23H26F4NO2+ — CID 21299445

IUPAC1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one
SMILESC[N+]1(CCCC(=O)c2ccc(F)cc2)CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H26F4NO2/c1-28(13-3-6-21(29)17-7-9-20(24)10-8-17)14-11-22(30,12-15-28)18-4-2-5-19(16-18)23(25,26)27/h2,4-5,7-10,16,30H,3,6,11-15H2,1H3/q+1
InChIKeyQWYYKWUEVJYMMS-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.94
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one

1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one (PubChem CID 21299445) has the molecular formula C23H26F4NO2+ and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one
PubChem CID21299445
Molecular FormulaC23H26F4NO2+
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one
SMILESC[N+]1(CCCC(=O)c2ccc(F)cc2)CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H26F4NO2/c1-28(13-3-6-21(29)17-7-9-20(24)10-8-17)14-11-22(30,12-15-28)18-4-2-5-19(16-18)23(25,26)27/h2,4-5,7-10,16,30H,3,6,11-15H2,1H3/q+1
InChIKeyQWYYKWUEVJYMMS-UHFFFAOYSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 69461359
1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one
CID 154370321
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one
CID 21299479
1-(4-fluorophenyl)-4-[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]butan-1-one
CID 67760392
1-ethyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 55116078
1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one
CID 20560278
1-[4-(4-fluorophenyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57090023
potassium 4-[3-(trifluoromethyl)phenyl]piperidin-1-id-4-ol
CID 143698382
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 56904857
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;hydroiodide
CID 171929292
8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride
CID 70551099

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one (CID 21299445) is 1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one is C[N+]1(CCCC(=O)c2ccc(F)cc2)CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one?
The InChIKey is QWYYKWUEVJYMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4NO2/c1-28(13-3-6-21(29)17-7-9-20(24)10-8-17)14-11-22(30,12-15-28)18-4-2-5-19(16-18)23(25,26)27/h2,4-5,7-10,16,30H,3,6,11-15H2,1H3/q+1.
What are the key properties of 1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one?
1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one has a molecular weight of 424.46 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one is sourced from PubChem (CID 21299445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).