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

C40H41F9N4O5 — CID 25217728

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

4-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methoxy-5-propan-2-ylphenyl]methoxy]butanoic acid (PubChem CID 25217728) has the molecular formula C40H41F9N4O5 and a molecular weight of 828.77 g/mol. Its IUPAC name is 4-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methoxy-5-propan-2-ylphenyl]methoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methoxy-5-propan-2-ylphenyl]methoxy]butanoic acid
• PubChem CID: 25217728
• Molecular Formula: C40H41F9N4O5
• Molecular Weight: 828.77 g/mol
• Exact Mass: 828.29
• IUPAC Name: 4-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methoxy-5-propan-2-ylphenyl]methoxy]butanoic acid
• SMILES: COc1c(COCCCC(=O)O)cc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
• InChI: InChI=1S/C40H41F9N4O5/c1-24(2)26-15-28(23-58-10-4-5-35(54)55)36(56-3)34(17-26)33-7-6-29(38(41,42)43)16-27(33)22-53(37-50-19-32(20-51-37)52-8-11-57-12-9-52)21-25-13-30(39(44,45)46)18-31(14-25)40(47,48)49/h6-7,13-20,24H,4-5,8-12,21-23H2,1-3H3,(H,54,55)
• InChIKey: MACQVGALHJHWIM-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 97.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.77
LogP ≤ 5	9.76
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 4-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methoxy-5-propan-2-ylphenyl]methoxy]butanoic acid?

The IUPAC name of 4-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methoxy-5-propan-2-ylphenyl]methoxy]butanoic acid (CID 25217728) is 4-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methoxy-5-propan-2-ylphenyl]methoxy]butanoic acid.

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

The canonical SMILES for 4-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methoxy-5-propan-2-ylphenyl]methoxy]butanoic acid is COc1c(COCCCC(=O)O)cc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1.

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

The InChIKey is MACQVGALHJHWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F9N4O5/c1-24(2)26-15-28(23-58-10-4-5-35(54)55)36(56-3)34(17-26)33-7-6-29(38(41,42)43)16-27(33)22-53(37-50-19-32(20-51-37)52-8-11-57-12-9-52)21-25-13-30(39(44,45)46)18-31(14-25)40(47,48)49/h6-7,13-20,24H,4-5,8-12,21-23H2,1-3H3,(H,54,55).

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

4-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methoxy-5-propan-2-ylphenyl]methoxy]butanoic acid has a molecular weight of 828.77 g/mol, XLogP of 9.76, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methoxy-5-propan-2-ylphenyl]methoxy]butanoic acid is sourced from PubChem (CID 25217728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).