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

C33H34F3N3O4 — CID 70641942

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

4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 70641942) has the molecular formula C33H34F3N3O4 and a molecular weight of 593.65 g/mol. Its IUPAC name is 4-[2-[[2-[5-(hydroxymethyl)-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-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 70641942
• Molecular Formula: C33H34F3N3O4
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.25
• IUPAC Name: 4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: Cc1cc(CN(Cc2cc(C)ccc2-c2cc(CO)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H34F3N3O4/c1-21-6-9-29(30-15-24(20-40)8-7-23(30)3)26(12-21)19-39(18-25-11-22(2)13-27(14-25)33(34,35)36)32-37-16-28(17-38-32)43-10-4-5-31(41)42/h6-9,11-17,40H,4-5,10,18-20H2,1-3H3,(H,41,42)
• InChIKey: ODWMWIRCRFFBOV-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 95.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
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-(hydroxymethyl)-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-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 70641942) is 4-[2-[[2-[5-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is Cc1cc(CN(Cc2cc(C)ccc2-c2cc(CO)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.

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

The InChIKey is ODWMWIRCRFFBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O4/c1-21-6-9-29(30-15-24(20-40)8-7-23(30)3)26(12-21)19-39(18-25-11-22(2)13-27(14-25)33(34,35)36)32-37-16-28(17-38-32)43-10-4-5-31(41)42/h6-9,11-17,40H,4-5,10,18-20H2,1-3H3,(H,41,42).

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

4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 593.65 g/mol, XLogP of 7.03, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 70641942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).