6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide

C26H28F3N5O3 — CID 178064460

About 6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide

6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide (PubChem CID 178064460) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is 6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
• PubChem CID: 178064460
• Molecular Formula: C26H28F3N5O3
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.21
• IUPAC Name: 6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
• SMILES: CCOc1cc(CN2CCN(c3ccc(C(=O)NCC(F)(F)F)nn3)CC2)cc(-c2cccc(O)c2)c1
• InChI: InChI=1S/C26H28F3N5O3/c1-2-37-22-13-18(12-20(15-22)19-4-3-5-21(35)14-19)16-33-8-10-34(11-9-33)24-7-6-23(31-32-24)25(36)30-17-26(27,28)29/h3-7,12-15,35H,2,8-11,16-17H2,1H3,(H,30,36)
• InChIKey: YZXUAXUWTPBTON-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide (CID 178064460) is 6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide is CCOc1cc(CN2CCN(c3ccc(C(=O)NCC(F)(F)F)nn3)CC2)cc(-c2cccc(O)c2)c1.

What is the InChIKey of 6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?

The InChIKey is YZXUAXUWTPBTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-2-37-22-13-18(12-20(15-22)19-4-3-5-21(35)14-19)16-33-8-10-34(11-9-33)24-7-6-23(31-32-24)25(36)30-17-26(27,28)29/h3-7,12-15,35H,2,8-11,16-17H2,1H3,(H,30,36).

What are the key properties of 6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?

6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 178064460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).