1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone

C27H33F3N2O5S — CID 69322692

IUPAC1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone
SMILESO=C(COC(C1CCCCN1)S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C27H33F3N2O5S/c28-27(29,30)21-9-6-10-22(17-21)38(35,36)25(23-11-4-5-14-31-23)37-19-24(33)32-15-12-26(34,13-16-32)18-20-7-2-1-3-8-20/h1-3,6-10,17,23,25,31,34H,4-5,11-16,18-19H2
InChIKeyGQPPVZAPMPLHOO-UHFFFAOYSA-N
MW554.63 g/mol
LogP3.56
Rot. Bonds8

About 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone

1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone (PubChem CID 69322692) 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-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone.

Molecular Properties

Compound Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone
PubChem CID69322692
Molecular FormulaC27H33F3N2O5S
Molecular Weight554.63 g/mol
Exact Mass554.21
IUPAC Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone
SMILESO=C(COC(C1CCCCN1)S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C27H33F3N2O5S/c28-27(29,30)21-9-6-10-22(17-21)38(35,36)25(23-11-4-5-14-31-23)37-19-24(33)32-15-12-26(34,13-16-32)18-20-7-2-1-3-8-20/h1-3,6-10,17,23,25,31,34H,4-5,11-16,18-19H2
InChIKeyGQPPVZAPMPLHOO-UHFFFAOYSA-N
XLogP3.56
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 25009261
1-(4-Benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
CID 25010516
1-[4-(1-Methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone
CID 68777020
1-[4-[3-(Dimethylamino)propyl]piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone
CID 68778893
1-(4-Benzyl-4-hydroxypiperidin-1-yl)-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
CID 69322341
1-(4-Benzyl-4-hydroxypiperidin-1-yl)-2-[naphthalen-1-ylsulfonyl(piperidin-2-yl)methoxy]ethanone
CID 69319938
1-(4-Benzyl-4-hydroxypiperidin-1-yl)-2-[(4-chlorophenyl)sulfonyl-piperidin-2-ylmethoxy]ethanone
CID 69321080
1-(4-Benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-(2,4,6-trimethylphenyl)sulfonylmethoxy]ethanone
CID 69324333
4-Cyclopropyl-2-(4-phenylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 123522765

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone?
The IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone (CID 69322692) is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone.
What is the SMILES notation for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone?
The canonical SMILES for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone is O=C(COC(C1CCCCN1)S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCC(O)(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone?
The InChIKey is GQPPVZAPMPLHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O5S/c28-27(29,30)21-9-6-10-22(17-21)38(35,36)25(23-11-4-5-14-31-23)37-19-24(33)32-15-12-26(34,13-16-32)18-20-7-2-1-3-8-20/h1-3,6-10,17,23,25,31,34H,4-5,11-16,18-19H2.
What are the key properties of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone?
1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone has a molecular weight of 554.63 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone is sourced from PubChem (CID 69322692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).