4-[2-[3-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]ethoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one

C20H23F6N5O4 — CID 170221564

About 4-[2-[3-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]ethoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[2-[3-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]ethoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 170221564) has the molecular formula C20H23F6N5O4 and a molecular weight of 511.42 g/mol. Its IUPAC name is 4-[2-[3-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]ethoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[2-[3-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]ethoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 170221564
• Molecular Formula: C20H23F6N5O4
• Molecular Weight: 511.42 g/mol
• Exact Mass: 511.17
• IUPAC Name: 4-[2-[3-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]ethoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=c1[nH]ncc(OCCOCCC(O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C(F)(F)F
• InChI: InChI=1S/C20H23F6N5O4/c21-19(22,23)13-1-2-15(27-11-13)30-4-6-31(7-5-30)16(32)3-8-34-9-10-35-14-12-28-29-18(33)17(14)20(24,25)26/h1-2,11-12,16,32H,3-10H2,(H,29,33)
• InChIKey: CCGGFJLDKKUWNZ-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 103.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[3-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]ethoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 170221564) is 4-[2-[3-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]ethoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one.

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

The canonical SMILES for 4-[2-[3-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]ethoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(OCCOCCC(O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C(F)(F)F.

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

The InChIKey is CCGGFJLDKKUWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F6N5O4/c21-19(22,23)13-1-2-15(27-11-13)30-4-6-31(7-5-30)16(32)3-8-34-9-10-35-14-12-28-29-18(33)17(14)20(24,25)26/h1-2,11-12,16,32H,3-10H2,(H,29,33).

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

4-[2-[3-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]ethoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 511.42 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]ethoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 170221564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).