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

C38H42F4N4O4 — CID 70646351

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

4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 70646351) has the molecular formula C38H42F4N4O4 and a molecular weight of 694.77 g/mol. Its IUPAC name is 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]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-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 70646351
• Molecular Formula: C38H42F4N4O4
• Molecular Weight: 694.77 g/mol
• Exact Mass: 694.31
• IUPAC Name: 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(N2CCCC2)cc1CN(Cc1cc(CF)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C38H42F4N4O4/c1-25(2)28-8-11-35(49-3)34(19-28)33-10-9-31(45-12-4-5-13-45)18-29(33)24-46(23-27-15-26(20-39)16-30(17-27)38(40,41)42)37-43-21-32(22-44-37)50-14-6-7-36(47)48/h8-11,15-19,21-22,25H,4-7,12-14,20,23-24H2,1-3H3,(H,47,48)
• InChIKey: VYILWRILYBRFHU-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.77
LogP ≤ 5	8.81
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-pyrrolidin-1-ylphenyl]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-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 70646351) is 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]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-pyrrolidin-1-ylphenyl]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-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(C(C)C)cc1-c1ccc(N2CCCC2)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-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is VYILWRILYBRFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F4N4O4/c1-25(2)28-8-11-35(49-3)34(19-28)33-10-9-31(45-12-4-5-13-45)18-29(33)24-46(23-27-15-26(20-39)16-30(17-27)38(40,41)42)37-43-21-32(22-44-37)50-14-6-7-36(47)48/h8-11,15-19,21-22,25H,4-7,12-14,20,23-24H2,1-3H3,(H,47,48).

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

4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 694.77 g/mol, XLogP of 8.81, 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-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 70646351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).