4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C38H40F4N4O5 — CID 70646407

About 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 70646407) has the molecular formula C38H40F4N4O5 and a molecular weight of 708.75 g/mol. Its IUPAC name is 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 70646407
• Molecular Formula: C38H40F4N4O5
• Molecular Weight: 708.75 g/mol
• Exact Mass: 708.29
• IUPAC Name: 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(N2CCCC2=O)cc1CN(Cc1cc(CF)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C38H40F4N4O5/c1-24(2)27-8-11-34(50-3)33(18-27)32-10-9-30(46-12-4-6-35(46)47)17-28(32)23-45(22-26-14-25(19-39)15-29(16-26)38(40,41)42)37-43-20-31(21-44-37)51-13-5-7-36(48)49/h8-11,14-18,20-21,24H,4-7,12-13,19,22-23H2,1-3H3,(H,48,49)
• InChIKey: GVGNKQDZTNPDJS-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.75
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 70646407) is 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

What is the SMILES notation for 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(C(C)C)cc1-c1ccc(N2CCCC2=O)cc1CN(Cc1cc(CF)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.

What is the InChIKey of 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is GVGNKQDZTNPDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F4N4O5/c1-24(2)27-8-11-34(50-3)33(18-27)32-10-9-30(46-12-4-6-35(46)47)17-28(32)23-45(22-26-14-25(19-39)15-29(16-26)38(40,41)42)37-43-20-31(21-44-37)51-13-5-7-36(48)49/h8-11,14-18,20-21,24H,4-7,12-13,19,22-23H2,1-3H3,(H,48,49).

What are the key properties of 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 708.75 g/mol, XLogP of 8.34, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 70646407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).