5-(trifluoromethyl)-4-[[(1E)-1-[2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxyimino]propan-2-yl]amino]-1H-pyridazin-6-one

C20H23F6N7O2 — CID 174218156

About 5-(trifluoromethyl)-4-[[(1E)-1-[2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxyimino]propan-2-yl]amino]-1H-pyridazin-6-one

5-(trifluoromethyl)-4-[[(1E)-1-[2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxyimino]propan-2-yl]amino]-1H-pyridazin-6-one (PubChem CID 174218156) has the molecular formula C20H23F6N7O2 and a molecular weight of 507.44 g/mol. Its IUPAC name is 5-(trifluoromethyl)-4-[[(1E)-1-[2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxyimino]propan-2-yl]amino]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 5-(trifluoromethyl)-4-[[(1E)-1-[2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxyimino]propan-2-yl]amino]-1H-pyridazin-6-one
• PubChem CID: 174218156
• Molecular Formula: C20H23F6N7O2
• Molecular Weight: 507.44 g/mol
• Exact Mass: 507.18
• IUPAC Name: 5-(trifluoromethyl)-4-[[(1E)-1-[2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxyimino]propan-2-yl]amino]-1H-pyridazin-6-one
• SMILES: CC(/C=N/OCCC1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C20H23F6N7O2/c1-12(31-15-11-29-32-17(34)16(15)20(24,25)26)8-30-35-7-4-13-2-5-33(6-3-13)18-27-9-14(10-28-18)19(21,22)23/h8-13H,2-7H2,1H3,(H2,31,32,34)/b30-8+
• InChIKey: UCCIEXDMBDCHNY-BEJOPBHTSA-N
• XLogP: 3.71
• TPSA: 108.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-4-[[(1E)-1-[2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxyimino]propan-2-yl]amino]-1H-pyridazin-6-one?

The IUPAC name of 5-(trifluoromethyl)-4-[[(1E)-1-[2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxyimino]propan-2-yl]amino]-1H-pyridazin-6-one (CID 174218156) is 5-(trifluoromethyl)-4-[[(1E)-1-[2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxyimino]propan-2-yl]amino]-1H-pyridazin-6-one.

What is the SMILES notation for 5-(trifluoromethyl)-4-[[(1E)-1-[2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxyimino]propan-2-yl]amino]-1H-pyridazin-6-one?

The canonical SMILES for 5-(trifluoromethyl)-4-[[(1E)-1-[2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxyimino]propan-2-yl]amino]-1H-pyridazin-6-one is CC(/C=N/OCCC1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 5-(trifluoromethyl)-4-[[(1E)-1-[2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxyimino]propan-2-yl]amino]-1H-pyridazin-6-one?

The InChIKey is UCCIEXDMBDCHNY-BEJOPBHTSA-N. The full InChI is InChI=1S/C20H23F6N7O2/c1-12(31-15-11-29-32-17(34)16(15)20(24,25)26)8-30-35-7-4-13-2-5-33(6-3-13)18-27-9-14(10-28-18)19(21,22)23/h8-13H,2-7H2,1H3,(H2,31,32,34)/b30-8+.

What are the key properties of 5-(trifluoromethyl)-4-[[(1E)-1-[2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxyimino]propan-2-yl]amino]-1H-pyridazin-6-one?

5-(trifluoromethyl)-4-[[(1E)-1-[2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxyimino]propan-2-yl]amino]-1H-pyridazin-6-one has a molecular weight of 507.44 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(trifluoromethyl)-4-[[(1E)-1-[2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxyimino]propan-2-yl]amino]-1H-pyridazin-6-one is sourced from PubChem (CID 174218156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).