N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide

C26H27F3N6O3 — CID 118385276

About N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide

N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide (PubChem CID 118385276) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
• PubChem CID: 118385276
• Molecular Formula: C26H27F3N6O3
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.21
• IUPAC Name: N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
• SMILES: Cc1cccc(-c2cnc(NC(=O)c3ccc(OC(F)(F)F)c(NC(=O)CN4CCN(C)CC4)c3)cn2)c1
• InChI: InChI=1S/C26H27F3N6O3/c1-17-4-3-5-18(12-17)21-14-31-23(15-30-21)33-25(37)19-6-7-22(38-26(27,28)29)20(13-19)32-24(36)16-35-10-8-34(2)9-11-35/h3-7,12-15H,8-11,16H2,1-2H3,(H,32,36)(H,31,33,37)
• InChIKey: LAUJZNRWKGXSJF-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide (CID 118385276) is N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide is Cc1cccc(-c2cnc(NC(=O)c3ccc(OC(F)(F)F)c(NC(=O)CN4CCN(C)CC4)c3)cn2)c1.

What is the InChIKey of N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide?

The InChIKey is LAUJZNRWKGXSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-17-4-3-5-18(12-17)21-14-31-23(15-30-21)33-25(37)19-6-7-22(38-26(27,28)29)20(13-19)32-24(36)16-35-10-8-34(2)9-11-35/h3-7,12-15H,8-11,16H2,1-2H3,(H,32,36)(H,31,33,37).

What are the key properties of N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide?

N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide has a molecular weight of 528.54 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 118385276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).