sodium 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate

C36H32F6N3NaO4 — CID 23712736

About sodium 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate

sodium 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate (PubChem CID 23712736) has the molecular formula C36H32F6N3NaO4 and a molecular weight of 707.65 g/mol. Its IUPAC name is sodium 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate.

Molecular Properties

• Compound Name: sodium 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate
• PubChem CID: 23712736
• Molecular Formula: C36H32F6N3NaO4
• Molecular Weight: 707.65 g/mol
• Exact Mass: 707.22
• IUPAC Name: sodium 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccc(OCCCC(=O)[O-])cn1.[Na+]
• InChI: InChI=1S/C36H33F6N3O4.Na/c1-22(2)25-6-10-32(48-3)31(17-25)30-9-7-27(35(37,38)39)16-26(30)21-45(20-24-13-23(18-43)14-28(15-24)36(40,41)42)33-11-8-29(19-44-33)49-12-4-5-34(46)47;/h6-11,13-17,19,22H,4-5,12,20-21H2,1-3H3,(H,46,47);/q;+1/p-1
• InChIKey: OQXXFFZUDVJDPC-UHFFFAOYSA-M
• XLogP: 4.91
• TPSA: 98.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.65
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate?

The IUPAC name of sodium 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate (CID 23712736) is sodium 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate.

What is the SMILES notation for sodium 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate?

The canonical SMILES for sodium 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccc(OCCCC(=O)[O-])cn1.[Na+].

What is the InChIKey of sodium 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate?

The InChIKey is OQXXFFZUDVJDPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H33F6N3O4.Na/c1-22(2)25-6-10-32(48-3)31(17-25)30-9-7-27(35(37,38)39)16-26(30)21-45(20-24-13-23(18-43)14-28(15-24)36(40,41)42)33-11-8-29(19-44-33)49-12-4-5-34(46)47;/h6-11,13-17,19,22H,4-5,12,20-21H2,1-3H3,(H,46,47);/q;+1/p-1.

What are the key properties of sodium 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate?

sodium 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate has a molecular weight of 707.65 g/mol, XLogP of 4.91, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate is sourced from PubChem (CID 23712736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).