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

C21H24F6N6O5 — CID 146218460

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

4-[1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218460) has the molecular formula C21H24F6N6O5 and a molecular weight of 554.45 g/mol. Its IUPAC name is 4-[1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 146218460
• Molecular Formula: C21H24F6N6O5
• Molecular Weight: 554.45 g/mol
• Exact Mass: 554.17
• IUPAC Name: 4-[1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: COCC(COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C21H24F6N6O5/c1-36-11-14(38-15-10-30-31-18(35)17(15)21(25,26)27)12-37-7-2-16(34)32-3-5-33(6-4-32)19-28-8-13(9-29-19)20(22,23)24/h8-10,14H,2-7,11-12H2,1H3,(H,31,35)
• InChIKey: GPFBFSCKSTWLLE-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 122.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.45
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218460) is 4-[1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one.

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

The canonical SMILES for 4-[1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one is COCC(COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F.

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

The InChIKey is GPFBFSCKSTWLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6N6O5/c1-36-11-14(38-15-10-30-31-18(35)17(15)21(25,26)27)12-37-7-2-16(34)32-3-5-33(6-4-32)19-28-8-13(9-29-19)20(22,23)24/h8-10,14H,2-7,11-12H2,1H3,(H,31,35).

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

4-[1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 554.45 g/mol, XLogP of 1.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).