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

C35H39F3N6O3 — CID 25177734

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

2-[[4-[2-[methyl-[4-(4-phenylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid (PubChem CID 25177734) has the molecular formula C35H39F3N6O3 and a molecular weight of 648.73 g/mol. Its IUPAC name is 2-[[4-[2-[methyl-[4-(4-phenylpiperidin-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-phenylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid
• PubChem CID: 25177734
• Molecular Formula: C35H39F3N6O3
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.30
• IUPAC Name: 2-[[4-[2-[methyl-[4-(4-phenylpiperidin-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(N3CCC(c4ccccc4)CC3)n2)cc1)C(=O)O
• InChI: InChI=1S/C35H39F3N6O3/c1-3-25(31(45)46)23-24-9-15-30(16-10-24)47-22-21-43(2)33-40-32(39-29-13-11-28(12-14-29)35(36,37)38)41-34(42-33)44-19-17-27(18-20-44)26-7-5-4-6-8-26/h4-16,25,27H,3,17-23H2,1-2H3,(H,45,46)(H,39,40,41,42)
• InChIKey: PUMSDLGEAAQIFC-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[methyl-[4-(4-phenylpiperidin-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-phenylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid (CID 25177734) is 2-[[4-[2-[methyl-[4-(4-phenylpiperidin-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-phenylpiperidin-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-phenylpiperidin-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(N3CCC(c4ccccc4)CC3)n2)cc1)C(=O)O.

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

The InChIKey is PUMSDLGEAAQIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N6O3/c1-3-25(31(45)46)23-24-9-15-30(16-10-24)47-22-21-43(2)33-40-32(39-29-13-11-28(12-14-29)35(36,37)38)41-34(42-33)44-19-17-27(18-20-44)26-7-5-4-6-8-26/h4-16,25,27H,3,17-23H2,1-2H3,(H,45,46)(H,39,40,41,42).

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

2-[[4-[2-[methyl-[4-(4-phenylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 648.73 g/mol, XLogP of 7.19, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[methyl-[4-(4-phenylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 25177734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).