4-[2-[[2-(2-ethoxy-5-methylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C35H38F3N3O4 — CID 70641902

About 4-[2-[[2-(2-ethoxy-5-methylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[2-(2-ethoxy-5-methylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 70641902) has the molecular formula C35H38F3N3O4 and a molecular weight of 621.70 g/mol. Its IUPAC name is 4-[2-[[2-(2-ethoxy-5-methylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-(2-ethoxy-5-methylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 70641902
• Molecular Formula: C35H38F3N3O4
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.28
• IUPAC Name: 4-[2-[[2-(2-ethoxy-5-methylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: CCOc1ccc(C)cc1-c1cc(C)c(C)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C35H38F3N3O4/c1-6-44-32-10-9-22(2)14-31(32)30-16-25(5)24(4)15-27(30)21-41(20-26-12-23(3)13-28(17-26)35(36,37)38)34-39-18-29(19-40-34)45-11-7-8-33(42)43/h9-10,12-19H,6-8,11,20-21H2,1-5H3,(H,42,43)
• InChIKey: MFIYYSSXZJMJLG-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(2-ethoxy-5-methylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[2-(2-ethoxy-5-methylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 70641902) is 4-[2-[[2-(2-ethoxy-5-methylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

What is the SMILES notation for 4-[2-[[2-(2-ethoxy-5-methylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[2-(2-ethoxy-5-methylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CCOc1ccc(C)cc1-c1cc(C)c(C)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.

What is the InChIKey of 4-[2-[[2-(2-ethoxy-5-methylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is MFIYYSSXZJMJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N3O4/c1-6-44-32-10-9-22(2)14-31(32)30-16-25(5)24(4)15-27(30)21-41(20-26-12-23(3)13-28(17-26)35(36,37)38)34-39-18-29(19-40-34)45-11-7-8-33(42)43/h9-10,12-19H,6-8,11,20-21H2,1-5H3,(H,42,43).

What are the key properties of 4-[2-[[2-(2-ethoxy-5-methylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

4-[2-[[2-(2-ethoxy-5-methylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 621.70 g/mol, XLogP of 8.25, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(2-ethoxy-5-methylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 70641902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).