1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone

C16H20F3NOS — CID 112768938

IUPAC1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone
SMILESCC1CCCCN1C(=O)CSCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3NOS/c1-12-5-2-3-8-20(12)15(21)11-22-10-13-6-4-7-14(9-13)16(17,18)19/h4,6-7,9,12H,2-3,5,8,10-11H2,1H3
InChIKeyWXIYGEQSWNHBKL-UHFFFAOYSA-N
MW331.40 g/mol
LogP4.34
Rot. Bonds4

About 1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone

1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone (PubChem CID 112768938) has the molecular formula C16H20F3NOS and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone
PubChem CID112768938
Molecular FormulaC16H20F3NOS
Molecular Weight331.40 g/mol
Exact Mass331.12
IUPAC Name1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone
SMILESCC1CCCCN1C(=O)CSCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3NOS/c1-12-5-2-3-8-20(12)15(21)11-22-10-13-6-4-7-14(9-13)16(17,18)19/h4,6-7,9,12H,2-3,5,8,10-11H2,1H3
InChIKeyWXIYGEQSWNHBKL-UHFFFAOYSA-N
XLogP4.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268474
N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 141274805
1-(2,3-dihydroindol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone
CID 134017012
6-methyl-1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 122083935
1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 67902362
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
N-propyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
CID 78786742
1-[(2R)-2-pyridin-2-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 99950649
1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836
2-[(3-fluorophenyl)methyl-methylamino]-1-(2-methylpiperidin-1-yl)ethanone
CID 86908473
1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119466567
2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 112768953

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone?
The IUPAC name of 1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone (CID 112768938) is 1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone.
What is the SMILES notation for 1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone?
The canonical SMILES for 1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone is CC1CCCCN1C(=O)CSCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone?
The InChIKey is WXIYGEQSWNHBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NOS/c1-12-5-2-3-8-20(12)15(21)11-22-10-13-6-4-7-14(9-13)16(17,18)19/h4,6-7,9,12H,2-3,5,8,10-11H2,1H3.
What are the key properties of 1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone?
1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone has a molecular weight of 331.40 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone is sourced from PubChem (CID 112768938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).