4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C36H34F9N3O4 — CID 23641692

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641692) has the molecular formula C36H34F9N3O4 and a molecular weight of 743.67 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641692
• Molecular Formula: C36H34F9N3O4
• Molecular Weight: 743.67 g/mol
• Exact Mass: 743.24
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: CCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C36H34F9N3O4/c1-4-51-31-10-7-23(21(2)3)15-30(31)29-9-8-25(34(37,38)39)14-24(29)20-48(33-46-17-28(18-47-33)52-11-5-6-32(49)50)19-22-12-26(35(40,41)42)16-27(13-22)36(43,44)45/h7-10,12-18,21H,4-6,11,19-20H2,1-3H3,(H,49,50)
• InChIKey: SHVFBBJVOXLHJZ-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.67
LogP ≤ 5	10.17
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-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641692) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

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

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.

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

The InChIKey is SHVFBBJVOXLHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F9N3O4/c1-4-51-31-10-7-23(21(2)3)15-30(31)29-9-8-25(34(37,38)39)14-24(29)20-48(33-46-17-28(18-47-33)52-11-5-6-32(49)50)19-22-12-26(35(40,41)42)16-27(13-22)36(43,44)45/h7-10,12-18,21H,4-6,11,19-20H2,1-3H3,(H,49,50).

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 743.67 g/mol, XLogP of 10.17, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).