2-[[4-[2-[methyl-[4-(4-phenylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid

C34H38F3N7O3 — CID 25177881

About 2-[[4-[2-[methyl-[4-(4-phenylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid

2-[[4-[2-[methyl-[4-(4-phenylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid (PubChem CID 25177881) has the molecular formula C34H38F3N7O3 and a molecular weight of 649.72 g/mol. Its IUPAC name is 2-[[4-[2-[methyl-[4-(4-phenylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[methyl-[4-(4-phenylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid
• PubChem CID: 25177881
• Molecular Formula: C34H38F3N7O3
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.30
• IUPAC Name: 2-[[4-[2-[methyl-[4-(4-phenylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid
• SMILES: CCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCN(c4ccccc4)CC3)n2)cc1)C(=O)O
• InChI: InChI=1S/C34H38F3N7O3/c1-3-25(30(45)46)23-24-9-15-29(16-10-24)47-22-21-42(2)32-39-31(38-27-13-11-26(12-14-27)34(35,36)37)40-33(41-32)44-19-17-43(18-20-44)28-7-5-4-6-8-28/h4-16,25H,3,17-23H2,1-2H3,(H,45,46)(H,38,39,40,41)
• InChIKey: FHJGXBXYKUNRSN-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[methyl-[4-(4-phenylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid?

The IUPAC name of 2-[[4-[2-[methyl-[4-(4-phenylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid (CID 25177881) is 2-[[4-[2-[methyl-[4-(4-phenylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid.

What is the SMILES notation for 2-[[4-[2-[methyl-[4-(4-phenylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid?

The canonical SMILES for 2-[[4-[2-[methyl-[4-(4-phenylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCN(c4ccccc4)CC3)n2)cc1)C(=O)O.

What is the InChIKey of 2-[[4-[2-[methyl-[4-(4-phenylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid?

The InChIKey is FHJGXBXYKUNRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N7O3/c1-3-25(30(45)46)23-24-9-15-29(16-10-24)47-22-21-42(2)32-39-31(38-27-13-11-26(12-14-27)34(35,36)37)40-33(41-32)44-19-17-43(18-20-44)28-7-5-4-6-8-28/h4-16,25H,3,17-23H2,1-2H3,(H,45,46)(H,38,39,40,41).

What are the key properties of 2-[[4-[2-[methyl-[4-(4-phenylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid?

2-[[4-[2-[methyl-[4-(4-phenylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 649.72 g/mol, XLogP of 6.13, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[methyl-[4-(4-phenylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 25177881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).