3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C20H22F6N6O3 — CID 171493584

About 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171493584) has the molecular formula C20H22F6N6O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 171493584
• Molecular Formula: C20H22F6N6O3
• Molecular Weight: 508.42 g/mol
• Exact Mass: 508.17
• IUPAC Name: 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: CCC(OCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1cc(C(F)(F)F)c(=O)[nH]n1
• InChI: InChI=1S/C20H22F6N6O3/c1-2-15(14-9-13(20(24,25)26)17(34)30-29-14)35-8-3-16(33)31-4-6-32(7-5-31)18-27-10-12(11-28-18)19(21,22)23/h9-11,15H,2-8H2,1H3,(H,30,34)
• InChIKey: JYMDCRDZPDKMIV-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.42
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171493584) is 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CCC(OCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1cc(C(F)(F)F)c(=O)[nH]n1.

What is the InChIKey of 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is JYMDCRDZPDKMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N6O3/c1-2-15(14-9-13(20(24,25)26)17(34)30-29-14)35-8-3-16(33)31-4-6-32(7-5-31)18-27-10-12(11-28-18)19(21,22)23/h9-11,15H,2-8H2,1H3,(H,30,34).

What are the key properties of 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 508.42 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171493584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).