sodium 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoate

C38H39F6N4NaO5 — CID 25217163

About sodium 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoate

sodium 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoate (PubChem CID 25217163) has the molecular formula C38H39F6N4NaO5 and a molecular weight of 768.73 g/mol. Its IUPAC name is sodium 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoate.

Molecular Properties

• Compound Name: sodium 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoate
• PubChem CID: 25217163
• Molecular Formula: C38H39F6N4NaO5
• Molecular Weight: 768.73 g/mol
• Exact Mass: 768.27
• IUPAC Name: sodium 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoate
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(OCCCC(=O)[O-])cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1.[Na+]
• InChI: InChI=1S/C38H40F6N4O5.Na/c1-24(2)26-6-9-34(51-3)33(18-26)32-8-7-31(53-12-4-5-35(49)50)17-27(32)23-48(36-45-20-30(21-46-36)47-10-13-52-14-11-47)22-25-15-28(37(39,40)41)19-29(16-25)38(42,43)44;/h6-9,15-21,24H,4-5,10-14,22-23H2,1-3H3,(H,49,50);/q;+1/p-1
• InChIKey: CVKXEQVYKVJHMD-UHFFFAOYSA-M
• XLogP: 4.27
• TPSA: 100.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.73
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoate?

The IUPAC name of sodium 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoate (CID 25217163) is sodium 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoate.

What is the SMILES notation for sodium 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoate?

The canonical SMILES for sodium 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoate is COc1ccc(C(C)C)cc1-c1ccc(OCCCC(=O)[O-])cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1.[Na+].

What is the InChIKey of sodium 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoate?

The InChIKey is CVKXEQVYKVJHMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H40F6N4O5.Na/c1-24(2)26-6-9-34(51-3)33(18-26)32-8-7-31(53-12-4-5-35(49)50)17-27(32)23-48(36-45-20-30(21-46-36)47-10-13-52-14-11-47)22-25-15-28(37(39,40)41)19-29(16-25)38(42,43)44;/h6-9,15-21,24H,4-5,10-14,22-23H2,1-3H3,(H,49,50);/q;+1/p-1.

What are the key properties of sodium 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoate?

sodium 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoate has a molecular weight of 768.73 g/mol, XLogP of 4.27, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoate is sourced from PubChem (CID 25217163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).