tert-butyl 4-[3-[4-[4-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]phenoxy]propyl]piperazine-1-carboxylate

C28H39F3N8O3 — CID 68502383

About tert-butyl 4-[3-[4-[4-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]phenoxy]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[4-[4-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]phenoxy]propyl]piperazine-1-carboxylate (PubChem CID 68502383) has the molecular formula C28H39F3N8O3 and a molecular weight of 592.67 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[4-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]phenoxy]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-[4-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]phenoxy]propyl]piperazine-1-carboxylate
• PubChem CID: 68502383
• Molecular Formula: C28H39F3N8O3
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.31
• IUPAC Name: tert-butyl 4-[3-[4-[4-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]phenoxy]propyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCCOc2ccc(N3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
• InChI: InChI=1S/C28H39F3N8O3/c1-27(2,3)42-26(40)38-14-12-35(13-15-38)11-4-20-41-22-7-5-21(6-8-22)36-16-18-37(19-17-36)24-10-9-23-32-33-25(28(29,30)31)39(23)34-24/h5-8H,4,9-20H2,1-3H3
• InChIKey: HODMCFWZWAYEJH-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 91.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[4-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]phenoxy]propyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[4-[4-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]phenoxy]propyl]piperazine-1-carboxylate (CID 68502383) is tert-butyl 4-[3-[4-[4-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]phenoxy]propyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-[4-[4-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]phenoxy]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCOc2ccc(N3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1.

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

The InChIKey is HODMCFWZWAYEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N8O3/c1-27(2,3)42-26(40)38-14-12-35(13-15-38)11-4-20-41-22-7-5-21(6-8-22)36-16-18-37(19-17-36)24-10-9-23-32-33-25(28(29,30)31)39(23)34-24/h5-8H,4,9-20H2,1-3H3.

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

tert-butyl 4-[3-[4-[4-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]phenoxy]propyl]piperazine-1-carboxylate has a molecular weight of 592.67 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-[4-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]phenoxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 68502383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).