6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide

C26H28F3N5O5S — CID 169271222

About 6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide

6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide (PubChem CID 169271222) has the molecular formula C26H28F3N5O5S and a molecular weight of 579.60 g/mol. Its IUPAC name is 6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
• PubChem CID: 169271222
• Molecular Formula: C26H28F3N5O5S
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.18
• IUPAC Name: 6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
• SMILES: CCOc1cccc(-c2cc(CN3CCN(c4ccc(C(=O)NS(C)(=O)=O)nn4)CC3)cc(OC(F)(F)F)c2)c1
• InChI: InChI=1S/C26H28F3N5O5S/c1-3-38-21-6-4-5-19(15-21)20-13-18(14-22(16-20)39-26(27,28)29)17-33-9-11-34(12-10-33)24-8-7-23(30-31-24)25(35)32-40(2,36)37/h4-8,13-16H,3,9-12,17H2,1-2H3,(H,32,35)
• InChIKey: LPYFAAYHZWANES-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide?

The IUPAC name of 6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide (CID 169271222) is 6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide is CCOc1cccc(-c2cc(CN3CCN(c4ccc(C(=O)NS(C)(=O)=O)nn4)CC3)cc(OC(F)(F)F)c2)c1.

What is the InChIKey of 6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide?

The InChIKey is LPYFAAYHZWANES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O5S/c1-3-38-21-6-4-5-19(15-21)20-13-18(14-22(16-20)39-26(27,28)29)17-33-9-11-34(12-10-33)24-8-7-23(30-31-24)25(35)32-40(2,36)37/h4-8,13-16H,3,9-12,17H2,1-2H3,(H,32,35).

What are the key properties of 6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide?

6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide has a molecular weight of 579.60 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide is sourced from PubChem (CID 169271222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).