2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C26H28F3N5O3 — CID 118307542

About 2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307542) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
• PubChem CID: 118307542
• Molecular Formula: C26H28F3N5O3
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.21
• IUPAC Name: 2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCN3CCN(C)CC3)c(C(=O)O)c2)c1
• InChI: InChI=1S/C26H28F3N5O3/c1-17-13-19(15-20(14-17)31-25-30-6-5-23(32-25)26(27,28)29)18-3-4-22(21(16-18)24(35)36)37-12-11-34-9-7-33(2)8-10-34/h3-6,13-16H,7-12H2,1-2H3,(H,35,36)(H,30,31,32)
• InChIKey: UVNJAZXILNHRIG-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?

The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307542) is 2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?

The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCN3CCN(C)CC3)c(C(=O)O)c2)c1.

What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?

The InChIKey is UVNJAZXILNHRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-17-13-19(15-20(14-17)31-25-30-6-5-23(32-25)26(27,28)29)18-3-4-22(21(16-18)24(35)36)37-12-11-34-9-7-33(2)8-10-34/h3-6,13-16H,7-12H2,1-2H3,(H,35,36)(H,30,31,32).

What are the key properties of 2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?

2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 515.54 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).