2-(3,4-dichlorophenyl)-6-methanimidoyl-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one

C21H17Cl2F3N6O2 — CID 143928258

About 2-(3,4-dichlorophenyl)-6-methanimidoyl-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one

2-(3,4-dichlorophenyl)-6-methanimidoyl-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one (PubChem CID 143928258) has the molecular formula C21H17Cl2F3N6O2 and a molecular weight of 513.31 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-6-methanimidoyl-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-6-methanimidoyl-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one
• PubChem CID: 143928258
• Molecular Formula: C21H17Cl2F3N6O2
• Molecular Weight: 513.31 g/mol
• Exact Mass: 512.07
• IUPAC Name: 2-(3,4-dichlorophenyl)-6-methanimidoyl-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one
• SMILES: [H]/N=C/c1nn(-c2ccc(Cl)c(Cl)c2)c(=O)cc1OC1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C21H17Cl2F3N6O2/c22-15-2-1-13(7-16(15)23)32-19(33)8-18(17(9-27)30-32)34-14-3-5-31(6-4-14)20-28-10-12(11-29-20)21(24,25)26/h1-2,7-11,14,27H,3-6H2/b27-9+
• InChIKey: GPORDGDPBWUSEG-OXUBWTJQSA-N
• XLogP: 4.39
• TPSA: 96.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.31
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-6-methanimidoyl-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one?

The IUPAC name of 2-(3,4-dichlorophenyl)-6-methanimidoyl-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one (CID 143928258) is 2-(3,4-dichlorophenyl)-6-methanimidoyl-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one.

What is the SMILES notation for 2-(3,4-dichlorophenyl)-6-methanimidoyl-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one?

The canonical SMILES for 2-(3,4-dichlorophenyl)-6-methanimidoyl-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one is [H]/N=C/c1nn(-c2ccc(Cl)c(Cl)c2)c(=O)cc1OC1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 2-(3,4-dichlorophenyl)-6-methanimidoyl-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one?

The InChIKey is GPORDGDPBWUSEG-OXUBWTJQSA-N. The full InChI is InChI=1S/C21H17Cl2F3N6O2/c22-15-2-1-13(7-16(15)23)32-19(33)8-18(17(9-27)30-32)34-14-3-5-31(6-4-14)20-28-10-12(11-29-20)21(24,25)26/h1-2,7-11,14,27H,3-6H2/b27-9+.

What are the key properties of 2-(3,4-dichlorophenyl)-6-methanimidoyl-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one?

2-(3,4-dichlorophenyl)-6-methanimidoyl-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one has a molecular weight of 513.31 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-6-methanimidoyl-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one is sourced from PubChem (CID 143928258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).