4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C36H40F3N3O4 — CID 70641941

About 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 70641941) has the molecular formula C36H40F3N3O4 and a molecular weight of 635.73 g/mol. Its IUPAC name is 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 70641941
• Molecular Formula: C36H40F3N3O4
• Molecular Weight: 635.73 g/mol
• Exact Mass: 635.30
• IUPAC Name: 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: CCOC(C)c1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1
• InChI: InChI=1S/C36H40F3N3O4/c1-6-45-26(5)28-11-10-25(4)33(18-28)32-12-9-23(2)15-29(32)22-42(21-27-14-24(3)16-30(17-27)36(37,38)39)35-40-19-31(20-41-35)46-13-7-8-34(43)44/h9-12,14-20,26H,6-8,13,21-22H2,1-5H3,(H,43,44)
• InChIKey: KNYDVILWWZZDTR-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.73
LogP ≤ 5	8.64
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-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 70641941) is 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

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

The canonical SMILES for 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CCOC(C)c1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.

What is the InChIKey of 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is KNYDVILWWZZDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N3O4/c1-6-45-26(5)28-11-10-25(4)33(18-28)32-12-9-23(2)15-29(32)22-42(21-27-14-24(3)16-30(17-27)36(37,38)39)35-40-19-31(20-41-35)46-13-7-8-34(43)44/h9-12,14-20,26H,6-8,13,21-22H2,1-5H3,(H,43,44).

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

4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 635.73 g/mol, XLogP of 8.64, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 70641941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).