2-hydroxy-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

C19H26F3NO4S — CID 59447118

IUPAC2-hydroxy-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(O)C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3NO4S/c1-17(2,25)16(24)23-10-8-13(9-11-23)18(3,4)28(26,27)15-7-5-6-14(12-15)19(20,21)22/h5-7,12-13,25H,8-11H2,1-4H3
InChIKeyOEYHLPZTKPYWNK-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.27
Rot. Bonds4

About 2-hydroxy-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

2-hydroxy-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 59447118) has the molecular formula C19H26F3NO4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-hydroxy-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
PubChem CID59447118
Molecular FormulaC19H26F3NO4S
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC Name2-hydroxy-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(O)C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3NO4S/c1-17(2,25)16(24)23-10-8-13(9-11-23)18(3,4)28(26,27)15-7-5-6-14(12-15)19(20,21)22/h5-7,12-13,25H,8-11H2,1-4H3
InChIKeyOEYHLPZTKPYWNK-UHFFFAOYSA-N
XLogP3.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118217586
Tert-butyl 5-(1-methyl-1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)-2-oxopiperidine-1-carboxylate
CID 58348219
Tert-butyl 3-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)piperidine-1-carboxylate
CID 58348286
Tert-butyl 3-(1-methyl-1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)piperidine-1-carboxylate
CID 58348301
2-[3-(Trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
CID 59447123
2-(Benzenesulfonyl)-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 59447185
2-Amino-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 59447186
2-(Benzenesulfonyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
CID 59447263
2-(Benzenesulfonyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 59447282
2-[3-(Trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
CID 59447328
Tert-butyl 4-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)piperidine-1-carboxylate
CID 59447342
N-[3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]methanesulfonamide
CID 59447367

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-hydroxy-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (CID 59447118) is 2-hydroxy-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-hydroxy-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-hydroxy-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is CC(C)(O)C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-hydroxy-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is OEYHLPZTKPYWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO4S/c1-17(2,25)16(24)23-10-8-13(9-11-23)18(3,4)28(26,27)15-7-5-6-14(12-15)19(20,21)22/h5-7,12-13,25H,8-11H2,1-4H3.
What are the key properties of 2-hydroxy-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
2-hydroxy-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 421.48 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59447118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).