1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone

C27H33F3N2O5S — CID 69322341

IUPAC1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
SMILESO=C(COCC1CCCCN1S(=O)(=O)c1ccccc1C(F)(F)F)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C27H33F3N2O5S/c28-27(29,30)23-11-4-5-12-24(23)38(35,36)32-15-7-6-10-22(32)19-37-20-25(33)31-16-13-26(34,14-17-31)18-21-8-2-1-3-9-21/h1-5,8-9,11-12,22,34H,6-7,10,13-20H2
InChIKeyLRXXUDACRWOBIM-UHFFFAOYSA-N
MW554.63 g/mol
LogP3.86
Rot. Bonds8

About 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone

1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone (PubChem CID 69322341) has the molecular formula C27H33F3N2O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
PubChem CID69322341
Molecular FormulaC27H33F3N2O5S
Molecular Weight554.63 g/mol
Exact Mass554.21
IUPAC Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
SMILESO=C(COCC1CCCCN1S(=O)(=O)c1ccccc1C(F)(F)F)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C27H33F3N2O5S/c28-27(29,30)23-11-4-5-12-24(23)38(35,36)32-15-7-6-10-22(32)19-37-20-25(33)31-16-13-26(34,14-17-31)18-21-8-2-1-3-9-21/h1-5,8-9,11-12,22,34H,6-7,10,13-20H2
InChIKeyLRXXUDACRWOBIM-UHFFFAOYSA-N
XLogP3.86
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone?
The IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone (CID 69322341) is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone?
The canonical SMILES for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone is O=C(COCC1CCCCN1S(=O)(=O)c1ccccc1C(F)(F)F)N1CCC(O)(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone?
The InChIKey is LRXXUDACRWOBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O5S/c28-27(29,30)23-11-4-5-12-24(23)38(35,36)32-15-7-6-10-22(32)19-37-20-25(33)31-16-13-26(34,14-17-31)18-21-8-2-1-3-9-21/h1-5,8-9,11-12,22,34H,6-7,10,13-20H2.
What are the key properties of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone?
1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone has a molecular weight of 554.63 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone is sourced from PubChem (CID 69322341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).