3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid

C29H32F3N3O4 — CID 11341752

About 3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid

3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 11341752) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is 3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11341752
• Molecular Formula: C29H32F3N3O4
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.23
• IUPAC Name: 3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H31N3O2.C2HF3O2/c1-2-32-26-11-5-10-25(18-26)27(31)29-19-21-6-3-8-23(16-21)24-9-4-7-22(17-24)20-30-14-12-28-13-15-30;3-2(4,5)1(6)7/h3-11,16-18,28H,2,12-15,19-20H2,1H3,(H,29,31);(H,6,7)
• InChIKey: CKIFWXLBGNIBAL-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 11341752) is 3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid is CCOc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is CKIFWXLBGNIBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2.C2HF3O2/c1-2-32-26-11-5-10-25(18-26)27(31)29-19-21-6-3-8-23(16-21)24-9-4-7-22(17-24)20-30-14-12-28-13-15-30;3-2(4,5)1(6)7/h3-11,16-18,28H,2,12-15,19-20H2,1H3,(H,29,31);(H,6,7).

What are the key properties of 3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?

3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 543.59 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11341752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).