2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridazin-3-one

C14H18F3N3O2 — CID 71967602

IUPAC2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCC1CCCC(C)N1C(=O)Cn1nc(C(F)(F)F)ccc1=O
InChIInChI=1S/C14H18F3N3O2/c1-9-4-3-5-10(2)20(9)13(22)8-19-12(21)7-6-11(18-19)14(15,16)17/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyNTWIABVTAQQJST-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.05
Rot. Bonds2

About 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridazin-3-one

2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 71967602) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID71967602
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCC1CCCC(C)N1C(=O)Cn1nc(C(F)(F)F)ccc1=O
InChIInChI=1S/C14H18F3N3O2/c1-9-4-3-5-10(2)20(9)13(22)8-19-12(21)7-6-11(18-19)14(15,16)17/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyNTWIABVTAQQJST-UHFFFAOYSA-N
XLogP2.05
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridazin-3-one (CID 71967602) is 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridazin-3-one is CC1CCCC(C)N1C(=O)Cn1nc(C(F)(F)F)ccc1=O.
What is the InChIKey of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is NTWIABVTAQQJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-9-4-3-5-10(2)20(9)13(22)8-19-12(21)7-6-11(18-19)14(15,16)17/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 317.31 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 71967602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).