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

C37H39F6N3NaO6+ — CID 162326605

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

sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4-ethoxy-5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 162326605) has the molecular formula C37H39F6N3NaO6+ and a molecular weight of 758.71 g/mol. Its IUPAC name is sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4-ethoxy-5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4-ethoxy-5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 162326605
• Molecular Formula: C37H39F6N3NaO6+
• Molecular Weight: 758.71 g/mol
• Exact Mass: 758.26
• IUPAC Name: sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4-ethoxy-5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: CCOc1cc(-c2cc(C(C)C)ccc2OC)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)cc1OC.[Na+]
• InChI: InChI=1S/C37H39F6N3O6.Na/c1-6-51-33-17-29(30-14-24(22(2)3)9-10-31(30)49-4)25(15-32(33)50-5)21-46(35-44-18-28(19-45-35)52-11-7-8-34(47)48)20-23-12-26(36(38,39)40)16-27(13-23)37(41,42)43;/h9-10,12-19,22H,6-8,11,20-21H2,1-5H3,(H,47,48);/q;+1
• InChIKey: SGVNEMNTNJBGAP-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 103.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.71
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4-ethoxy-5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 162326605) is sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4-ethoxy-5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

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

The canonical SMILES for sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4-ethoxy-5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CCOc1cc(-c2cc(C(C)C)ccc2OC)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)cc1OC.[Na+].

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

The InChIKey is SGVNEMNTNJBGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F6N3O6.Na/c1-6-51-33-17-29(30-14-24(22(2)3)9-10-31(30)49-4)25(15-32(33)50-5)21-46(35-44-18-28(19-45-35)52-11-7-8-34(47)48)20-23-12-26(36(38,39)40)16-27(13-23)37(41,42)43;/h9-10,12-19,22H,6-8,11,20-21H2,1-5H3,(H,47,48);/q;+1.

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

sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4-ethoxy-5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 758.71 g/mol, XLogP of 6.17, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4-ethoxy-5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 162326605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).