3-[3-oxo-6-[1-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C41H45F3N8O6 — CID 164518199

About 3-[3-oxo-6-[1-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[1-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164518199) has the molecular formula C41H45F3N8O6 and a molecular weight of 802.85 g/mol. Its IUPAC name is 3-[3-oxo-6-[1-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[1-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164518199
• Molecular Formula: C41H45F3N8O6
• Molecular Weight: 802.85 g/mol
• Exact Mass: 802.34
• IUPAC Name: 3-[3-oxo-6-[1-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4=CCN(C(=O)COCCCCOc5ccc(C6CCN(C7=Nn8c(nnc8C(F)(F)F)CC7)CC6)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H45F3N8O6/c42-41(43,44)40-47-46-34-10-11-35(48-52(34)40)49-17-13-27(14-18-49)26-3-6-31(7-4-26)58-22-2-1-21-57-25-37(54)50-19-15-28(16-20-50)29-5-8-32-30(23-29)24-51(39(32)56)33-9-12-36(53)45-38(33)55/h3-8,15,23,27,33H,1-2,9-14,16-22,24-25H2,(H,45,53,55)
• InChIKey: CNFBBZAUAQVGIM-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 151.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.85
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[1-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[1-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164518199) is 3-[3-oxo-6-[1-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[1-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[1-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4=CCN(C(=O)COCCCCOc5ccc(C6CCN(C7=Nn8c(nnc8C(F)(F)F)CC7)CC6)cc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[1-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CNFBBZAUAQVGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F3N8O6/c42-41(43,44)40-47-46-34-10-11-35(48-52(34)40)49-17-13-27(14-18-49)26-3-6-31(7-4-26)58-22-2-1-21-57-25-37(54)50-19-15-28(16-20-50)29-5-8-32-30(23-29)24-51(39(32)56)33-9-12-36(53)45-38(33)55/h3-8,15,23,27,33H,1-2,9-14,16-22,24-25H2,(H,45,53,55).

What are the key properties of 3-[3-oxo-6-[1-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[1-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 802.85 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[1-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164518199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).