1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone

C22H24F3NO3S — CID 78852439

IUPAC1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1C(F)(F)F)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H24F3NO3S/c23-22(24,25)20-9-5-4-8-19(20)15-30(28,29)16-21(27)26-12-10-18(11-13-26)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2
InChIKeyCIZMLPOJHQVVSD-UHFFFAOYSA-N
MW439.50 g/mol
LogP4.10
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone (PubChem CID 78852439) has the molecular formula C22H24F3NO3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone
PubChem CID78852439
Molecular FormulaC22H24F3NO3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1C(F)(F)F)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H24F3NO3S/c23-22(24,25)20-9-5-4-8-19(20)15-30(28,29)16-21(27)26-12-10-18(11-13-26)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2
InChIKeyCIZMLPOJHQVVSD-UHFFFAOYSA-N
XLogP4.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone
CID 55466903
4-benzyl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 3857364
1-(4-benzylpiperidin-1-yl)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]ethanone
CID 78852565
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
(4-benzylpiperidin-1-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46086895
2-phenyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]ethanone
CID 24720516
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]ethanesulfonamide
CID 112995482
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
1-(4-benzylpiperidin-1-yl)-2-[(2-fluorophenyl)methylamino]ethanone
CID 108997532
(4-benzylpiperidin-1-yl)-[2-(trifluoromethylsulfonyl)-3-pyridinyl]methanone
CID 47087921

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone (CID 78852439) is 1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone is O=C(CS(=O)(=O)Cc1ccccc1C(F)(F)F)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone?
The InChIKey is CIZMLPOJHQVVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3S/c23-22(24,25)20-9-5-4-8-19(20)15-30(28,29)16-21(27)26-12-10-18(11-13-26)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone has a molecular weight of 439.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone is sourced from PubChem (CID 78852439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).