3-[3-chloro-4-[2-oxo-2-[4-[3-[2-(trifluoromethoxy)phenoxy]propylamino]piperidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one

C27H30ClF3N4O5 — CID 143237003

About 3-[3-chloro-4-[2-oxo-2-[4-[3-[2-(trifluoromethoxy)phenoxy]propylamino]piperidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[3-chloro-4-[2-oxo-2-[4-[3-[2-(trifluoromethoxy)phenoxy]propylamino]piperidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 143237003) has the molecular formula C27H30ClF3N4O5 and a molecular weight of 583.01 g/mol. Its IUPAC name is 3-[3-chloro-4-[2-oxo-2-[4-[3-[2-(trifluoromethoxy)phenoxy]propylamino]piperidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[2-oxo-2-[4-[3-[2-(trifluoromethoxy)phenoxy]propylamino]piperidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
• PubChem CID: 143237003
• Molecular Formula: C27H30ClF3N4O5
• Molecular Weight: 583.01 g/mol
• Exact Mass: 582.19
• IUPAC Name: 3-[3-chloro-4-[2-oxo-2-[4-[3-[2-(trifluoromethoxy)phenoxy]propylamino]piperidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
• SMILES: O=C1CCC(c2ccc(OCC(=O)N3CCC(NCCCOc4ccccc4OC(F)(F)F)CC3)c(Cl)c2)=NN1
• InChI: InChI=1S/C27H30ClF3N4O5/c28-20-16-18(21-7-9-25(36)34-33-21)6-8-22(20)39-17-26(37)35-13-10-19(11-14-35)32-12-3-15-38-23-4-1-2-5-24(23)40-27(29,30)31/h1-2,4-6,8,16,19,32H,3,7,9-15,17H2,(H,34,36)
• InChIKey: ZBWSCJOIKGQKIK-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 101.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.01
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[2-oxo-2-[4-[3-[2-(trifluoromethoxy)phenoxy]propylamino]piperidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?

The IUPAC name of 3-[3-chloro-4-[2-oxo-2-[4-[3-[2-(trifluoromethoxy)phenoxy]propylamino]piperidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 143237003) is 3-[3-chloro-4-[2-oxo-2-[4-[3-[2-(trifluoromethoxy)phenoxy]propylamino]piperidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

What is the SMILES notation for 3-[3-chloro-4-[2-oxo-2-[4-[3-[2-(trifluoromethoxy)phenoxy]propylamino]piperidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?

The canonical SMILES for 3-[3-chloro-4-[2-oxo-2-[4-[3-[2-(trifluoromethoxy)phenoxy]propylamino]piperidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(c2ccc(OCC(=O)N3CCC(NCCCOc4ccccc4OC(F)(F)F)CC3)c(Cl)c2)=NN1.

What is the InChIKey of 3-[3-chloro-4-[2-oxo-2-[4-[3-[2-(trifluoromethoxy)phenoxy]propylamino]piperidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?

The InChIKey is ZBWSCJOIKGQKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N4O5/c28-20-16-18(21-7-9-25(36)34-33-21)6-8-22(20)39-17-26(37)35-13-10-19(11-14-35)32-12-3-15-38-23-4-1-2-5-24(23)40-27(29,30)31/h1-2,4-6,8,16,19,32H,3,7,9-15,17H2,(H,34,36).

What are the key properties of 3-[3-chloro-4-[2-oxo-2-[4-[3-[2-(trifluoromethoxy)phenoxy]propylamino]piperidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?

3-[3-chloro-4-[2-oxo-2-[4-[3-[2-(trifluoromethoxy)phenoxy]propylamino]piperidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 583.01 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[2-oxo-2-[4-[3-[2-(trifluoromethoxy)phenoxy]propylamino]piperidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 143237003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).