sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butanoyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride

C31H32F9N4NaO4 — CID 173045302

About sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butanoyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride

sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butanoyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride (PubChem CID 173045302) has the molecular formula C31H32F9N4NaO4 and a molecular weight of 718.59 g/mol. Its IUPAC name is sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butanoyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride.

Molecular Properties

• Compound Name: sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butanoyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride
• PubChem CID: 173045302
• Molecular Formula: C31H32F9N4NaO4
• Molecular Weight: 718.59 g/mol
• Exact Mass: 718.22
• IUPAC Name: sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butanoyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride
• SMILES: CCCC(=O)N(CC)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.[H-].[Na+]
• InChI: InChI=1S/C31H31F9N4O4.Na.H/c1-3-6-26(45)44(4-2)25-9-8-21(29(32,33)34)13-20(25)18-43(28-41-15-24(16-42-28)48-10-5-7-27(46)47)17-19-11-22(30(35,36)37)14-23(12-19)31(38,39)40;;/h8-9,11-16H,3-7,10,17-18H2,1-2H3,(H,46,47);;/q;+1;-1
• InChIKey: GTAOJEAOLDHIDH-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.59
LogP ≤ 5	5.25
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 sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butanoyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride?

The IUPAC name of sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butanoyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride (CID 173045302) is sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butanoyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride.

What is the SMILES notation for sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butanoyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride?

The canonical SMILES for sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butanoyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride is CCCC(=O)N(CC)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.[H-].[Na+].

What is the InChIKey of sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butanoyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride?

The InChIKey is GTAOJEAOLDHIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F9N4O4.Na.H/c1-3-6-26(45)44(4-2)25-9-8-21(29(32,33)34)13-20(25)18-43(28-41-15-24(16-42-28)48-10-5-7-27(46)47)17-19-11-22(30(35,36)37)14-23(12-19)31(38,39)40;;/h8-9,11-16H,3-7,10,17-18H2,1-2H3,(H,46,47);;/q;+1;-1.

What are the key properties of sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butanoyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride?

sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butanoyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride has a molecular weight of 718.59 g/mol, XLogP of 5.25, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butanoyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride is sourced from PubChem (CID 173045302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).