1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone

C17H23F3N2O3S — CID 58144853

IUPAC1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H23F3N2O3S/c1-12(2)26(24,25)11-13-5-7-22(8-6-13)16(23)9-15-4-3-14(10-21-15)17(18,19)20/h3-4,10,12-13H,5-9,11H2,1-2H3
InChIKeyYNNTXEAFIUZIQM-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.70
Rot. Bonds5

About 1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone

1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58144853) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID58144853
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC Name1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H23F3N2O3S/c1-12(2)26(24,25)11-13-5-7-22(8-6-13)16(23)9-15-4-3-14(10-21-15)17(18,19)20/h3-4,10,12-13H,5-9,11H2,1-2H3
InChIKeyYNNTXEAFIUZIQM-UHFFFAOYSA-N
XLogP2.70
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-propan-2-ylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58145380
4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one
CID 58198591
2-(4-cyclohexyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58145256
1-[(2S)-piperidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58563887
2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144427
5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one
CID 58143792
2-(5-amino-2-pyridinyl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 120647975
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144318
[5-(trifluoromethyl)-2-pyridinyl]methanol sulfate
CID 18983902
3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 58374265
1-(2-methylpiperidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethanone
CID 86992922
1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100977

Frequently Asked Questions

What is the IUPAC name of 1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58144853) is 1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone is CC(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is YNNTXEAFIUZIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3S/c1-12(2)26(24,25)11-13-5-7-22(8-6-13)16(23)9-15-4-3-14(10-21-15)17(18,19)20/h3-4,10,12-13H,5-9,11H2,1-2H3.
What are the key properties of 1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 392.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58144853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).