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

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

4-[1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219630) has the molecular formula C20H23F6N7O3 and a molecular weight of 523.44 g/mol. Its IUPAC name is 4-[1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name	4-[1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID	146219630
Molecular Formula	C20H23F6N7O3
Molecular Weight	523.44 g/mol
Exact Mass	523.18
IUPAC Name	4-[1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILES	CC(CNCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChI	InChI=1S/C20H23F6N7O3/c1-12(36-14-11-30-31-17(35)16(14)20(24,25)26)8-27-3-2-15(34)32-4-6-33(7-5-32)18-28-9-13(10-29-18)19(21,22)23/h9-12,27H,2-8H2,1H3,(H,31,35)
InChIKey	XJAFLNCSUDMNDT-UHFFFAOYSA-N
XLogP	1.69
TPSA	116.34 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219630) is 4-[1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one.

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

The canonical SMILES for 4-[1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(CNCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F.

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

The InChIKey is XJAFLNCSUDMNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F6N7O3/c1-12(36-14-11-30-31-17(35)16(14)20(24,25)26)8-27-3-2-15(34)32-4-6-33(7-5-32)18-28-9-13(10-29-18)19(21,22)23/h9-12,27H,2-8H2,1H3,(H,31,35).

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

4-[1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 523.44 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).