sodium 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate

C34H37F9N5NaO3 — CID 142759726

About sodium 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate

sodium 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate (PubChem CID 142759726) has the molecular formula C34H37F9N5NaO3 and a molecular weight of 757.67 g/mol. Its IUPAC name is sodium 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate.

Molecular Properties

• Compound Name: sodium 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate
• PubChem CID: 142759726
• Molecular Formula: C34H37F9N5NaO3
• Molecular Weight: 757.67 g/mol
• Exact Mass: 757.27
• IUPAC Name: sodium 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate
• SMILES: O=C([O-])CCCCCCNCCc1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1.[Na+]
• InChI: InChI=1S/C34H38F9N5O3.Na/c35-32(36,37)26-7-6-24(8-10-44-9-4-2-1-3-5-30(49)50)25(17-26)22-48(31-45-19-29(20-46-31)47-11-13-51-14-12-47)21-23-15-27(33(38,39)40)18-28(16-23)34(41,42)43;/h6-7,15-20,44H,1-5,8-14,21-22H2,(H,49,50);/q;+1/p-1
• InChIKey: TXOOSZFOKDLPPA-UHFFFAOYSA-M
• XLogP: 3.41
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.67
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate?

The IUPAC name of sodium 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate (CID 142759726) is sodium 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate.

What is the SMILES notation for sodium 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate?

The canonical SMILES for sodium 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate is O=C([O-])CCCCCCNCCc1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1.[Na+].

What is the InChIKey of sodium 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate?

The InChIKey is TXOOSZFOKDLPPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H38F9N5O3.Na/c35-32(36,37)26-7-6-24(8-10-44-9-4-2-1-3-5-30(49)50)25(17-26)22-48(31-45-19-29(20-46-31)47-11-13-51-14-12-47)21-23-15-27(33(38,39)40)18-28(16-23)34(41,42)43;/h6-7,15-20,44H,1-5,8-14,21-22H2,(H,49,50);/q;+1/p-1.

What are the key properties of sodium 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate?

sodium 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate has a molecular weight of 757.67 g/mol, XLogP of 3.41, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate is sourced from PubChem (CID 142759726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).