2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

C22H21F3N2O2S — CID 3135459

IUPAC2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESO=C(CN1C2CCC1CC(O)C2)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H21F3N2O2S/c23-22(24,25)13-5-8-20-18(9-13)27(17-3-1-2-4-19(17)30-20)21(29)12-26-14-6-7-15(26)11-16(28)10-14/h1-5,8-9,14-16,28H,6-7,10-12H2
InChIKeyYQNBNPYNVPMQII-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.82
Rot. Bonds2

About 2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (PubChem CID 3135459) has the molecular formula C22H21F3N2O2S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.

Molecular Properties

Compound Name2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
PubChem CID3135459
Molecular FormulaC22H21F3N2O2S
Molecular Weight434.48 g/mol
Exact Mass434.13
IUPAC Name2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESO=C(CN1C2CCC1CC(O)C2)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H21F3N2O2S/c23-22(24,25)13-5-8-20-18(9-13)27(17-3-1-2-4-19(17)30-20)21(29)12-26-14-6-7-15(26)11-16(28)10-14/h1-5,8-9,14-16,28H,6-7,10-12H2
InChIKeyYQNBNPYNVPMQII-UHFFFAOYSA-N
XLogP4.82
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone with MolForge

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Related Compounds

2-(4-hydroxypiperidin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 1114039
2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 5181005
3-amino-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;hydrochloride
CID 146050838
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 69450799
[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate
CID 90480433
2-morpholin-4-ium-4-yl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone chloride
CID 43834407
3-(4-methylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;dihydrochloride
CID 2834211
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
diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride
CID 43834220
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The IUPAC name of 2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (CID 3135459) is 2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.
What is the SMILES notation for 2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The canonical SMILES for 2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is O=C(CN1C2CCC1CC(O)C2)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The InChIKey is YQNBNPYNVPMQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2S/c23-22(24,25)13-5-8-20-18(9-13)27(17-3-1-2-4-19(17)30-20)21(29)12-26-14-6-7-15(26)11-16(28)10-14/h1-5,8-9,14-16,28H,6-7,10-12H2.
What are the key properties of 2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone has a molecular weight of 434.48 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is sourced from PubChem (CID 3135459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).