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

C36H32F9N2NaO4 — CID 23712733

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

sodium 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate (PubChem CID 23712733) has the molecular formula C36H32F9N2NaO4 and a molecular weight of 750.63 g/mol. Its IUPAC name is sodium 4-[[6-[[3,5-bis(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-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate
• PubChem CID: 23712733
• Molecular Formula: C36H32F9N2NaO4
• Molecular Weight: 750.63 g/mol
• Exact Mass: 750.21
• IUPAC Name: sodium 4-[[6-[[3,5-bis(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(F)(F)F)cc(C(F)(F)F)c1)c1ccc(OCCCC(=O)[O-])cn1.[Na+]
• InChI: InChI=1S/C36H33F9N2O4.Na/c1-21(2)23-6-10-31(50-3)30(16-23)29-9-7-25(34(37,38)39)15-24(29)20-47(32-11-8-28(18-46-32)51-12-4-5-33(48)49)19-22-13-26(35(40,41)42)17-27(14-22)36(43,44)45;/h6-11,13-18,21H,4-5,12,19-20H2,1-3H3,(H,48,49);/q;+1/p-1
• InChIKey: XXPJNBBQTUVTMC-UHFFFAOYSA-M
• XLogP: 6.06
• TPSA: 74.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.63
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
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 sodium 4-[[6-[[3,5-bis(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-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate (CID 23712733) is sodium 4-[[6-[[3,5-bis(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-[[3,5-bis(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-[[3,5-bis(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(F)(F)F)cc(C(F)(F)F)c1)c1ccc(OCCCC(=O)[O-])cn1.[Na+].

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

The InChIKey is XXPJNBBQTUVTMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H33F9N2O4.Na/c1-21(2)23-6-10-31(50-3)30(16-23)29-9-7-25(34(37,38)39)15-24(29)20-47(32-11-8-28(18-46-32)51-12-4-5-33(48)49)19-22-13-26(35(40,41)42)17-27(14-22)36(43,44)45;/h6-11,13-18,21H,4-5,12,19-20H2,1-3H3,(H,48,49);/q;+1/p-1.

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

sodium 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate has a molecular weight of 750.63 g/mol, XLogP of 6.06, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate is sourced from PubChem (CID 23712733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).