1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone

C16H20F3NO2S — CID 78845834

IUPAC1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone
SMILESCC1CCN(C(=O)CSCc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3NO2S/c1-12-6-8-20(9-7-12)15(21)11-23-10-13-2-4-14(5-3-13)22-16(17,18)19/h2-5,12H,6-11H2,1H3
InChIKeyIIZGXENYXMMJAD-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.08
Rot. Bonds5

About 1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone

1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone (PubChem CID 78845834) has the molecular formula C16H20F3NO2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone
PubChem CID78845834
Molecular FormulaC16H20F3NO2S
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC Name1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone
SMILESCC1CCN(C(=O)CSCc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3NO2S/c1-12-6-8-20(9-7-12)15(21)11-23-10-13-2-4-14(5-3-13)22-16(17,18)19/h2-5,12H,6-11H2,1H3
InChIKeyIIZGXENYXMMJAD-UHFFFAOYSA-N
XLogP4.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 119647269
ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate
CID 78760579
2-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 668771
1-(4-methylpiperidin-1-yl)-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone
CID 30940900
2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 78820307
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 4269338
2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112778818
2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55469908
1-(3-methylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119579614
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779
1-[2-[methyl-[4-(trifluoromethoxy)benzoyl]amino]acetyl]piperidine-4-carboxylic acid
CID 119236319

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone (CID 78845834) is 1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone is CC1CCN(C(=O)CSCc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone?
The InChIKey is IIZGXENYXMMJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2S/c1-12-6-8-20(9-7-12)15(21)11-23-10-13-2-4-14(5-3-13)22-16(17,18)19/h2-5,12H,6-11H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone?
1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone has a molecular weight of 347.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone is sourced from PubChem (CID 78845834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).