N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

C36H42F3N5O4S — CID 169271139

About N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 169271139) has the molecular formula C36H42F3N5O4S and a molecular weight of 697.82 g/mol. Its IUPAC name is N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 169271139
• Molecular Formula: C36H42F3N5O4S
• Molecular Weight: 697.82 g/mol
• Exact Mass: 697.29
• IUPAC Name: N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
• SMILES: CCOc1cccc(-c2cc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)CC56CC7CC(CC(C7)C5)C6)nn4)CC3)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C36H42F3N5O4S/c1-2-48-31-5-3-4-28(18-31)29-15-27(16-30(17-29)36(37,38)39)22-43-8-10-44(11-9-43)33-7-6-32(40-41-33)34(45)42-49(46,47)23-35-19-24-12-25(20-35)14-26(13-24)21-35/h3-7,15-18,24-26H,2,8-14,19-23H2,1H3,(H,42,45)
• InChIKey: TXIFPOOUSXBCMY-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.82
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 169271139) is N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.

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

The canonical SMILES for N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is CCOc1cccc(-c2cc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)CC56CC7CC(CC(C7)C5)C6)nn4)CC3)cc(C(F)(F)F)c2)c1.

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

The InChIKey is TXIFPOOUSXBCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3N5O4S/c1-2-48-31-5-3-4-28(18-31)29-15-27(16-30(17-29)36(37,38)39)22-43-8-10-44(11-9-43)33-7-6-32(40-41-33)34(45)42-49(46,47)23-35-19-24-12-25(20-35)14-26(13-24)21-35/h3-7,15-18,24-26H,2,8-14,19-23H2,1H3,(H,42,45).

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

N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 697.82 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169271139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).