N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid

C28H32F3N5O6 — CID 46834523

About N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid

N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 46834523) has the molecular formula C28H32F3N5O6 and a molecular weight of 591.59 g/mol. Its IUPAC name is N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46834523
• Molecular Formula: C28H32F3N5O6
• Molecular Weight: 591.59 g/mol
• Exact Mass: 591.23
• IUPAC Name: N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(C(=O)Nc2ccc(OCCN3CCN(C(C)=O)CC3)c(-c3ccnn3C)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H31N5O4.C2HF3O2/c1-19(32)31-13-11-30(12-14-31)15-16-35-25-8-7-21(18-23(25)24-9-10-27-29(24)2)28-26(33)20-5-4-6-22(17-20)34-3;3-2(4,5)1(6)7/h4-10,17-18H,11-16H2,1-3H3,(H,28,33);(H,6,7)
• InChIKey: LVSQYZFANJZIGW-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid (CID 46834523) is N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid is COc1cccc(C(=O)Nc2ccc(OCCN3CCN(C(C)=O)CC3)c(-c3ccnn3C)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is LVSQYZFANJZIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4.C2HF3O2/c1-19(32)31-13-11-30(12-14-31)15-16-35-25-8-7-21(18-23(25)24-9-10-27-29(24)2)28-26(33)20-5-4-6-22(17-20)34-3;3-2(4,5)1(6)7/h4-10,17-18H,11-16H2,1-3H3,(H,28,33);(H,6,7).

What are the key properties of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid?

N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 591.59 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46834523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).