[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C21H22F3NO4S — CID 1478130

IUPAC[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H22F3NO4S/c22-21(23,24)18-8-4-7-17(13-18)19(26)25-11-9-20(27,10-12-25)15-30(28,29)14-16-5-2-1-3-6-16/h1-8,13,27H,9-12,14-15H2
InChIKeyMBOMIBCCLLAQMB-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.29
Rot. Bonds5

About [4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 1478130) has the molecular formula C21H22F3NO4S and a molecular weight of 441.47 g/mol. Its IUPAC name is [4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID1478130
Molecular FormulaC21H22F3NO4S
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H22F3NO4S/c22-21(23,24)18-8-4-7-17(13-18)19(26)25-11-9-20(27,10-12-25)15-30(28,29)14-16-5-2-1-3-6-16/h1-8,13,27H,9-12,14-15H2
InChIKeyMBOMIBCCLLAQMB-UHFFFAOYSA-N
XLogP3.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 1478130) is [4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of [4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is MBOMIBCCLLAQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4S/c22-21(23,24)18-8-4-7-17(13-18)19(26)25-11-9-20(27,10-12-25)15-30(28,29)14-16-5-2-1-3-6-16/h1-8,13,27H,9-12,14-15H2.
What are the key properties of [4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 441.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 1478130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).