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

C30H37F3N6O3 — CID 25177733

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

2-[[4-[2-[methyl-[4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid (PubChem CID 25177733) has the molecular formula C30H37F3N6O3 and a molecular weight of 586.66 g/mol. Its IUPAC name is 2-[[4-[2-[methyl-[4-(4-methylpiperidin-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-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid
• PubChem CID: 25177733
• Molecular Formula: C30H37F3N6O3
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.29
• IUPAC Name: 2-[[4-[2-[methyl-[4-(4-methylpiperidin-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(C)CC3)n2)cc1)C(=O)O
• InChI: InChI=1S/C30H37F3N6O3/c1-4-22(26(40)41)19-21-5-11-25(12-6-21)42-18-17-38(3)28-35-27(34-24-9-7-23(8-10-24)30(31,32)33)36-29(37-28)39-15-13-20(2)14-16-39/h5-12,20,22H,4,13-19H2,1-3H3,(H,40,41)(H,34,35,36,37)
• InChIKey: OZMOQLFRDQZXKB-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	6.04
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-methylpiperidin-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-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid (CID 25177733) is 2-[[4-[2-[methyl-[4-(4-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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(C)CC3)n2)cc1)C(=O)O.

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

The InChIKey is OZMOQLFRDQZXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6O3/c1-4-22(26(40)41)19-21-5-11-25(12-6-21)42-18-17-38(3)28-35-27(34-24-9-7-23(8-10-24)30(31,32)33)36-29(37-28)39-15-13-20(2)14-16-39/h5-12,20,22H,4,13-19H2,1-3H3,(H,40,41)(H,34,35,36,37).

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

2-[[4-[2-[methyl-[4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 586.66 g/mol, XLogP of 6.04, 12 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-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 25177733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).