4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide

C28H34F3N7O — CID 134359923

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 134359923) has the molecular formula C28H34F3N7O and a molecular weight of 541.62 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 134359923
• Molecular Formula: C28H34F3N7O
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.28
• IUPAC Name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc(NC)cn4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H34F3N7O/c1-4-37-9-11-38(12-10-37)18-21-7-6-20(13-24(21)28(29,30)31)27(39)36-22-8-5-19(2)25(14-22)34-15-23-16-35-26(32-3)17-33-23/h5-8,13-14,16-17,34H,4,9-12,15,18H2,1-3H3,(H,32,35)(H,36,39)
• InChIKey: QMKOGNSVPTXFMJ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 85.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide (CID 134359923) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc(NC)cn4)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is QMKOGNSVPTXFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O/c1-4-37-9-11-38(12-10-37)18-21-7-6-20(13-24(21)28(29,30)31)27(39)36-22-8-5-19(2)25(14-22)34-15-23-16-35-26(32-3)17-33-23/h5-8,13-14,16-17,34H,4,9-12,15,18H2,1-3H3,(H,32,35)(H,36,39).

What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide?

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 541.62 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134359923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).