3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol chloride

C25H27ClFNO — CID 44654644

IUPAC3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol chloride
SMILESCCC1C(c2ccccc2)[NH2+]C(c2ccccc2)CC1(O)c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C25H26FNO.ClH/c1-2-22-24(19-11-7-4-8-12-19)27-23(18-9-5-3-6-10-18)17-25(22,28)20-13-15-21(26)16-14-20;/h3-16,22-24,27-28H,2,17H2,1H3;1H
InChIKeyLLOGMNCXIHUPTK-UHFFFAOYSA-N
MW411.95 g/mol
LogP1.49
Rot. Bonds4

About 3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol chloride

3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol chloride (PubChem CID 44654644) has the molecular formula C25H27ClFNO and a molecular weight of 411.95 g/mol. Its IUPAC name is 3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol chloride.

Molecular Properties

Compound Name3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol chloride
PubChem CID44654644
Molecular FormulaC25H27ClFNO
Molecular Weight411.95 g/mol
Exact Mass411.18
IUPAC Name3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol chloride
SMILESCCC1C(c2ccccc2)[NH2+]C(c2ccccc2)CC1(O)c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C25H26FNO.ClH/c1-2-22-24(19-11-7-4-8-12-19)27-23(18-9-5-3-6-10-18)17-25(22,28)20-13-15-21(26)16-14-20;/h3-16,22-24,27-28H,2,17H2,1H3;1H
InChIKeyLLOGMNCXIHUPTK-UHFFFAOYSA-N
XLogP1.49
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.95
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol
CID 7071710
4-benzyl-3-ethyl-2,6-diphenylpiperidin-1-ium-4-ol
CID 3897493
(2R,3S,4R,6S)-4-benzyl-3-ethyl-2,6-diphenylpiperidin-1-ium-4-ol
CID 7302678
(2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol
CID 7112219
(2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol
CID 7232625
(2S,3R,4S,6R)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-4-ol
CID 1241539
(2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol
CID 7281613
(2S,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol
CID 7281617
(2S,3S,4S,6S)-3-methyl-2,6-diphenyl-4-propylpiperidin-1-ium-4-ol
CID 11870588
(2S,3R,4R,6S)-4-benzyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol
CID 7281626
(2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol
CID 11876586
(2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol
CID 6967268

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol chloride?
The IUPAC name of 3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol chloride (CID 44654644) is 3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol chloride.
What is the SMILES notation for 3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol chloride?
The canonical SMILES for 3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol chloride is CCC1C(c2ccccc2)[NH2+]C(c2ccccc2)CC1(O)c1ccc(F)cc1.[Cl-].
What is the InChIKey of 3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol chloride?
The InChIKey is LLOGMNCXIHUPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO.ClH/c1-2-22-24(19-11-7-4-8-12-19)27-23(18-9-5-3-6-10-18)17-25(22,28)20-13-15-21(26)16-14-20;/h3-16,22-24,27-28H,2,17H2,1H3;1H.
What are the key properties of 3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol chloride?
3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol chloride has a molecular weight of 411.95 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol chloride is sourced from PubChem (CID 44654644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).