sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate

C36H32F7N4NaO6 — CID 23712765

About sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate

sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (PubChem CID 23712765) has the molecular formula C36H32F7N4NaO6 and a molecular weight of 772.65 g/mol. Its IUPAC name is sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate.

Molecular Properties

• Compound Name: sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• PubChem CID: 23712765
• Molecular Formula: C36H32F7N4NaO6
• Molecular Weight: 772.65 g/mol
• Exact Mass: 772.21
• IUPAC Name: sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• SMILES: COc1cc(F)c(C(C)(C)O)cc1-c1cc(C(F)(F)F)c(OC)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)[O-])cn1.[Na+]
• InChI: InChI=1S/C36H33F7N4O6.Na/c1-34(2,50)27-13-26(30(51-3)14-29(27)37)25-12-28(36(41,42)43)31(52-4)11-22(25)19-47(18-21-8-20(15-44)9-23(10-21)35(38,39)40)33-45-16-24(17-46-33)53-7-5-6-32(48)49;/h8-14,16-17,50H,5-7,18-19H2,1-4H3,(H,48,49);/q;+1/p-1
• InChIKey: YKAUTHVLEIBZBR-UHFFFAOYSA-M
• XLogP: 3.56
• TPSA: 140.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.65
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The IUPAC name of sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (CID 23712765) is sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate.

What is the SMILES notation for sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The canonical SMILES for sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is COc1cc(F)c(C(C)(C)O)cc1-c1cc(C(F)(F)F)c(OC)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)[O-])cn1.[Na+].

What is the InChIKey of sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The InChIKey is YKAUTHVLEIBZBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H33F7N4O6.Na/c1-34(2,50)27-13-26(30(51-3)14-29(27)37)25-12-28(36(41,42)43)31(52-4)11-22(25)19-47(18-21-8-20(15-44)9-23(10-21)35(38,39)40)33-45-16-24(17-46-33)53-7-5-6-32(48)49;/h8-14,16-17,50H,5-7,18-19H2,1-4H3,(H,48,49);/q;+1/p-1.

What are the key properties of sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate has a molecular weight of 772.65 g/mol, XLogP of 3.56, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is sourced from PubChem (CID 23712765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).