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

C38H40F6N3NaO6 — CID 25217599

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

sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-propoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (PubChem CID 25217599) has the molecular formula C38H40F6N3NaO6 and a molecular weight of 771.73 g/mol. Its IUPAC name is sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-propoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate.

Molecular Properties

• Compound Name: sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-propoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• PubChem CID: 25217599
• Molecular Formula: C38H40F6N3NaO6
• Molecular Weight: 771.73 g/mol
• Exact Mass: 771.27
• IUPAC Name: sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-propoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• SMILES: CCCOc1cc(-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/C38H41F6N3O6.Na/c1-6-11-53-34-18-30(31-15-25(23(2)3)9-10-32(31)50-4)26(16-33(34)51-5)22-47(36-45-19-29(20-46-36)52-12-7-8-35(48)49)21-24-13-27(37(39,40)41)17-28(14-24)38(42,43)44;/h9-10,13-20,23H,6-8,11-12,21-22H2,1-5H3,(H,48,49);/q;+1/p-1
• InChIKey: CQJAOBFFNQPGCY-UHFFFAOYSA-M
• XLogP: 5.23
• TPSA: 106.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.73
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-propoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The IUPAC name of sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-propoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (CID 25217599) is sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-propoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate.

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

The canonical SMILES for sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-propoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is CCCOc1cc(-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-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-propoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The InChIKey is CQJAOBFFNQPGCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H41F6N3O6.Na/c1-6-11-53-34-18-30(31-15-25(23(2)3)9-10-32(31)50-4)26(16-33(34)51-5)22-47(36-45-19-29(20-46-36)52-12-7-8-35(48)49)21-24-13-27(37(39,40)41)17-28(14-24)38(42,43)44;/h9-10,13-20,23H,6-8,11-12,21-22H2,1-5H3,(H,48,49);/q;+1/p-1.

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

sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-propoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate has a molecular weight of 771.73 g/mol, XLogP of 5.23, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-propoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is sourced from PubChem (CID 25217599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).