5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-(methylaminomethyl)-4-(trifluoromethyl)pyridin-2-one

C14H20F3N3O2 — CID 176690612

IUPAC5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-(methylaminomethyl)-4-(trifluoromethyl)pyridin-2-one
SMILESCNCn1cc(CCN2CC(OC)C2)c(C(F)(F)F)cc1=O
InChIInChI=1S/C14H20F3N3O2/c1-18-9-20-6-10(3-4-19-7-11(8-19)22-2)12(5-13(20)21)14(15,16)17/h5-6,11,18H,3-4,7-9H2,1-2H3
InChIKeyKJWMNACAYMJIMU-UHFFFAOYSA-N
MW319.33 g/mol
LogP0.92
Rot. Bonds6

About 5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-(methylaminomethyl)-4-(trifluoromethyl)pyridin-2-one

5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-(methylaminomethyl)-4-(trifluoromethyl)pyridin-2-one (PubChem CID 176690612) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-(methylaminomethyl)-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-(methylaminomethyl)-4-(trifluoromethyl)pyridin-2-one
PubChem CID176690612
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-(methylaminomethyl)-4-(trifluoromethyl)pyridin-2-one
SMILESCNCn1cc(CCN2CC(OC)C2)c(C(F)(F)F)cc1=O
InChIInChI=1S/C14H20F3N3O2/c1-18-9-20-6-10(3-4-19-7-11(8-19)22-2)12(5-13(20)21)14(15,16)17/h5-6,11,18H,3-4,7-9H2,1-2H3
InChIKeyKJWMNACAYMJIMU-UHFFFAOYSA-N
XLogP0.92
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(3-Methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one
CID 172281496
5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one
CID 172281622
1-Ethyl-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one
CID 176690622
5-[2-(3-Methoxyazetidin-1-yl)ethyl]-1-[2-(methylamino)ethyl]-4-(trifluoromethyl)pyridin-2-one
CID 176690693
5-[3-(3-methoxyazetidin-1-yl)propyl]-4-(trifluoromethyl)-1H-pyridin-2-one
CID 178111697
5-[2-(3-ethoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one
CID 178111699
4-(difluoromethyl)-5-[2-(3-methoxyazetidin-1-yl)ethyl]-1H-pyridin-2-one
CID 178111853

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-(methylaminomethyl)-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-(methylaminomethyl)-4-(trifluoromethyl)pyridin-2-one (CID 176690612) is 5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-(methylaminomethyl)-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-(methylaminomethyl)-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-(methylaminomethyl)-4-(trifluoromethyl)pyridin-2-one is CNCn1cc(CCN2CC(OC)C2)c(C(F)(F)F)cc1=O.
What is the InChIKey of 5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-(methylaminomethyl)-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is KJWMNACAYMJIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-18-9-20-6-10(3-4-19-7-11(8-19)22-2)12(5-13(20)21)14(15,16)17/h5-6,11,18H,3-4,7-9H2,1-2H3.
What are the key properties of 5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-(methylaminomethyl)-4-(trifluoromethyl)pyridin-2-one?
5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-(methylaminomethyl)-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 319.33 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-(methylaminomethyl)-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 176690612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).