1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]pentan-1-one

C29H40F3N7O2 — CID 46892043

About 1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]pentan-1-one

1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]pentan-1-one (PubChem CID 46892043) has the molecular formula C29H40F3N7O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]pentan-1-one
• PubChem CID: 46892043
• Molecular Formula: C29H40F3N7O2
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.32
• IUPAC Name: 1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]pentan-1-one
• SMILES: CCCCC(=O)N1CCN(CCCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
• InChI: InChI=1S/C29H40F3N7O2/c1-2-3-5-27(40)38-19-17-36(18-20-38)14-4-21-41-24-8-6-22(7-9-24)23-12-15-37(16-13-23)26-11-10-25-33-34-28(29(30,31)32)39(25)35-26/h6-9,23H,2-5,10-21H2,1H3
• InChIKey: OPCAEMIOXMVBAM-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 79.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
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 1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]pentan-1-one?

The IUPAC name of 1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]pentan-1-one (CID 46892043) is 1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]pentan-1-one.

What is the SMILES notation for 1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]pentan-1-one?

The canonical SMILES for 1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]pentan-1-one is CCCCC(=O)N1CCN(CCCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1.

What is the InChIKey of 1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]pentan-1-one?

The InChIKey is OPCAEMIOXMVBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N7O2/c1-2-3-5-27(40)38-19-17-36(18-20-38)14-4-21-41-24-8-6-22(7-9-24)23-12-15-37(16-13-23)26-11-10-25-33-34-28(29(30,31)32)39(25)35-26/h6-9,23H,2-5,10-21H2,1H3.

What are the key properties of 1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]pentan-1-one?

1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]pentan-1-one has a molecular weight of 575.68 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 46892043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).