2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

C20H20F3N2O2S+ — CID 5181005

IUPAC2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESO=C(C[NH+]1CCCC(O)C1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)13-7-8-18-16(10-13)25(15-5-1-2-6-17(15)28-18)19(27)12-24-9-3-4-14(26)11-24/h1-2,5-8,10,14,26H,3-4,9,11-12H2/p+1
InChIKeyXUJBIMTWFDUREJ-UHFFFAOYSA-O
MW409.45 g/mol
LogP2.87
Rot. Bonds2

About 2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (PubChem CID 5181005) has the molecular formula C20H20F3N2O2S+ and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.

Molecular Properties

Compound Name2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
PubChem CID5181005
Molecular FormulaC20H20F3N2O2S+
Molecular Weight409.45 g/mol
Exact Mass409.12
IUPAC Name2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESO=C(C[NH+]1CCCC(O)C1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)13-7-8-18-16(10-13)25(15-5-1-2-6-17(15)28-18)19(27)12-24-9-3-4-14(26)11-24/h1-2,5-8,10,14,26H,3-4,9,11-12H2/p+1
InChIKeyXUJBIMTWFDUREJ-UHFFFAOYSA-O
XLogP2.87
TPSA44.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-morpholin-4-ium-4-yl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone chloride
CID 43834407
2-(4-hydroxypiperidin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 1114039
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 3135459
1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone
CID 6955810
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
3-amino-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;hydrochloride
CID 146050838
2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 10255103
3-(4-methylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;dihydrochloride
CID 2834211
(3,4-dichlorophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone
CID 599640
[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate
CID 90480433
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one
CID 3625600
3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one
CID 2857001

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The IUPAC name of 2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (CID 5181005) is 2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.
What is the SMILES notation for 2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The canonical SMILES for 2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is O=C(C[NH+]1CCCC(O)C1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The InChIKey is XUJBIMTWFDUREJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19F3N2O2S/c21-20(22,23)13-7-8-18-16(10-13)25(15-5-1-2-6-17(15)28-18)19(27)12-24-9-3-4-14(26)11-24/h1-2,5-8,10,14,26H,3-4,9,11-12H2/p+1.
What are the key properties of 2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone has a molecular weight of 409.45 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is sourced from PubChem (CID 5181005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).