3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one

C13H14F3NO2S — CID 121493737

IUPAC3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one
SMILESO=C1NCC(SCc2cccc(C(F)(F)F)c2)CC1O
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)9-3-1-2-8(4-9)7-20-10-5-11(18)12(19)17-6-10/h1-4,10-11,18H,5-7H2,(H,17,19)
InChIKeyIKINOKLNQFPCGJ-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.19
Rot. Bonds3

About 3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one

3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one (PubChem CID 121493737) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one.

Molecular Properties

Compound Name3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one
PubChem CID121493737
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one
SMILESO=C1NCC(SCc2cccc(C(F)(F)F)c2)CC1O
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)9-3-1-2-8(4-9)7-20-10-5-11(18)12(19)17-6-10/h1-4,10-11,18H,5-7H2,(H,17,19)
InChIKeyIKINOKLNQFPCGJ-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane
CID 115070242
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 86961784
3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine
CID 66289904
N-(5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-oxo-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidine-3-carboxamide
CID 171904133
4-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962314
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064
1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
CID 78482453
methyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate
CID 7210333
2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone
CID 22613247
3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one
CID 54706493
3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one
CID 43199156
2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine
CID 115070999

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one?
The IUPAC name of 3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one (CID 121493737) is 3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one.
What is the SMILES notation for 3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one?
The canonical SMILES for 3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one is O=C1NCC(SCc2cccc(C(F)(F)F)c2)CC1O.
What is the InChIKey of 3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one?
The InChIKey is IKINOKLNQFPCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)9-3-1-2-8(4-9)7-20-10-5-11(18)12(19)17-6-10/h1-4,10-11,18H,5-7H2,(H,17,19).
What are the key properties of 3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one?
3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one has a molecular weight of 305.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one is sourced from PubChem (CID 121493737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).