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

C34H35F4N3O5 — CID 70646272

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

4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 70646272) has the molecular formula C34H35F4N3O5 and a molecular weight of 641.66 g/mol. Its IUPAC name is 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 70646272
• Molecular Formula: C34H35F4N3O5
• Molecular Weight: 641.66 g/mol
• Exact Mass: 641.25
• IUPAC Name: 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(O)cc1CN(Cc1cc(CF)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C34H35F4N3O5/c1-21(2)24-6-9-31(45-3)30(15-24)29-8-7-27(42)14-25(29)20-41(19-23-11-22(16-35)12-26(13-23)34(36,37)38)33-39-17-28(18-40-33)46-10-4-5-32(43)44/h6-9,11-15,17-18,21,42H,4-5,10,16,19-20H2,1-3H3,(H,43,44)
• InChIKey: CFRFGIYPFGCACX-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 105.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.66
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
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-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 70646272) is 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

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

The canonical SMILES for 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(C(C)C)cc1-c1ccc(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-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is CFRFGIYPFGCACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F4N3O5/c1-21(2)24-6-9-31(45-3)30(15-24)29-8-7-27(42)14-25(29)20-41(19-23-11-22(16-35)12-26(13-23)34(36,37)38)33-39-17-28(18-40-33)46-10-4-5-32(43)44/h6-9,11-15,17-18,21,42H,4-5,10,16,19-20H2,1-3H3,(H,43,44).

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

4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 641.66 g/mol, XLogP of 7.92, 14 rotatable bonds, 2 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-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 70646272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).