2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide

C28H22F6N6O4S2 — CID 147214018

About 2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide

2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide (PubChem CID 147214018) has the molecular formula C28H22F6N6O4S2 and a molecular weight of 684.64 g/mol. Its IUPAC name is 2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide
• PubChem CID: 147214018
• Molecular Formula: C28H22F6N6O4S2
• Molecular Weight: 684.64 g/mol
• Exact Mass: 684.10
• IUPAC Name: 2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(SCCSc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
• InChI: InChI=1S/C28H22F6N6O4S2/c29-27(30,31)43-19-5-1-3-17(13-19)15-23(41)35-21-7-9-25(39-37-21)45-11-12-46-26-10-8-22(38-40-26)36-24(42)16-18-4-2-6-20(14-18)44-28(32,33)34/h1-10,13-14H,11-12,15-16H2,(H,35,37,41)(H,36,38,42)
• InChIKey: CFTGTVHCTWEFFZ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.64
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide?

The IUPAC name of 2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide (CID 147214018) is 2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide.

What is the SMILES notation for 2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide?

The canonical SMILES for 2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(SCCSc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1.

What is the InChIKey of 2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide?

The InChIKey is CFTGTVHCTWEFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N6O4S2/c29-27(30,31)43-19-5-1-3-17(13-19)15-23(41)35-21-7-9-25(39-37-21)45-11-12-46-26-10-8-22(38-40-26)36-24(42)16-18-4-2-6-20(14-18)44-28(32,33)34/h1-10,13-14H,11-12,15-16H2,(H,35,37,41)(H,36,38,42).

What are the key properties of 2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide?

2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide has a molecular weight of 684.64 g/mol, XLogP of 6.31, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide is sourced from PubChem (CID 147214018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).