N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C27H29F3N6O — CID 67345907

About N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 67345907) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 67345907
• Molecular Formula: C27H29F3N6O
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.24
• IUPAC Name: N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1/C=C/c1cnc(N)cn1
• InChI: InChI=1S/C27H29F3N6O/c1-18-3-7-22(13-19(18)6-8-23-15-33-25(31)16-32-23)34-26(37)20-4-5-21(24(14-20)27(28,29)30)17-36-11-9-35(2)10-12-36/h3-8,13-16H,9-12,17H2,1-2H3,(H2,31,33)(H,34,37)/b8-6+
• InChIKey: AZLALCOQKYIAGQ-SOFGYWHQSA-N
• XLogP: 4.56
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 67345907) is N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1/C=C/c1cnc(N)cn1.

What is the InChIKey of N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is AZLALCOQKYIAGQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H29F3N6O/c1-18-3-7-22(13-19(18)6-8-23-15-33-25(31)16-32-23)34-26(37)20-4-5-21(24(14-20)27(28,29)30)17-36-11-9-35(2)10-12-36/h3-8,13-16H,9-12,17H2,1-2H3,(H2,31,33)(H,34,37)/b8-6+.

What are the key properties of N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 510.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67345907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).