2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C28H27F3N6O4S — CID 166971998

About 2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 166971998) has the molecular formula C28H27F3N6O4S and a molecular weight of 600.62 g/mol. Its IUPAC name is 2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 166971998
• Molecular Formula: C28H27F3N6O4S
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.18
• IUPAC Name: 2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: COC(C(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1)c1ccccc1
• InChI: InChI=1S/C28H27F3N6O4S/c1-40-25(19-9-3-2-4-10-19)26(39)33-27-37-36-24(42-27)13-6-5-11-20-14-15-22(35-34-20)32-23(38)17-18-8-7-12-21(16-18)41-28(29,30)31/h2-4,7-10,12,14-16,25H,5-6,11,13,17H2,1H3,(H,32,35,38)(H,33,37,39)
• InChIKey: ZDEZBWZDUDVAGG-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 166971998) is 2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is COC(C(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1)c1ccccc1.

What is the InChIKey of 2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is ZDEZBWZDUDVAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O4S/c1-40-25(19-9-3-2-4-10-19)26(39)33-27-37-36-24(42-27)13-6-5-11-20-14-15-22(35-34-20)32-23(38)17-18-8-7-12-21(16-18)41-28(29,30)31/h2-4,7-10,12,14-16,25H,5-6,11,13,17H2,1H3,(H,32,35,38)(H,33,37,39).

What are the key properties of 2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 600.62 g/mol, XLogP of 5.30, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 166971998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).