4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C17H14F6N4O2 — CID 138471793

IUPAC4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C1CN(c2cn[nH]c(=O)c2C(F)(F)F)CCN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C17H14F6N4O2/c18-16(19,20)11-4-2-1-3-10(11)8-27-6-5-26(9-13(27)28)12-7-24-25-15(29)14(12)17(21,22)23/h1-4,7H,5-6,8-9H2,(H,25,29)
InChIKeyQQGFXLWCRDSTCZ-UHFFFAOYSA-N
MW420.31 g/mol
LogP2.66
Rot. Bonds3

About 4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 138471793) has the molecular formula C17H14F6N4O2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID138471793
Molecular FormulaC17H14F6N4O2
Molecular Weight420.31 g/mol
Exact Mass420.10
IUPAC Name4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C1CN(c2cn[nH]c(=O)c2C(F)(F)F)CCN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C17H14F6N4O2/c18-16(19,20)11-4-2-1-3-10(11)8-27-6-5-26(9-13(27)28)12-7-24-25-15(29)14(12)17(21,22)23/h1-4,7H,5-6,8-9H2,(H,25,29)
InChIKeyQQGFXLWCRDSTCZ-UHFFFAOYSA-N
XLogP2.66
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 138471793) is 4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C1CN(c2cn[nH]c(=O)c2C(F)(F)F)CCN1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is QQGFXLWCRDSTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N4O2/c18-16(19,20)11-4-2-1-3-10(11)8-27-6-5-26(9-13(27)28)12-7-24-25-15(29)14(12)17(21,22)23/h1-4,7H,5-6,8-9H2,(H,25,29).
What are the key properties of 4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 420.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 138471793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).