3-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

C21H25FN2O2 — CID 45203953

IUPAC3-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCN(Cc1ccccc1)CC1(O)CCCN(Cc2ccccc2F)C1=O
InChIInChI=1S/C21H25FN2O2/c1-23(14-17-8-3-2-4-9-17)16-21(26)12-7-13-24(20(21)25)15-18-10-5-6-11-19(18)22/h2-6,8-11,26H,7,12-16H2,1H3
InChIKeyCIMPFBJSCNRUPA-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.81
Rot. Bonds6

About 3-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

3-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 45203953) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name3-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID45203953
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name3-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCN(Cc1ccccc1)CC1(O)CCCN(Cc2ccccc2F)C1=O
InChIInChI=1S/C21H25FN2O2/c1-23(14-17-8-3-2-4-9-17)16-21(26)12-7-13-24(20(21)25)15-18-10-5-6-11-19(18)22/h2-6,8-11,26H,7,12-16H2,1H3
InChIKeyCIMPFBJSCNRUPA-UHFFFAOYSA-N
XLogP2.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of 3-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one (CID 45203953) is 3-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for 3-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for 3-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one is CN(Cc1ccccc1)CC1(O)CCCN(Cc2ccccc2F)C1=O.
What is the InChIKey of 3-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is CIMPFBJSCNRUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-23(14-17-8-3-2-4-9-17)16-21(26)12-7-13-24(20(21)25)15-18-10-5-6-11-19(18)22/h2-6,8-11,26H,7,12-16H2,1H3.
What are the key properties of 3-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
3-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 356.44 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 45203953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).