4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C36H37F6N3O5 — CID 23641474

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641474) has the molecular formula C36H37F6N3O5 and a molecular weight of 705.70 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641474
• Molecular Formula: C36H37F6N3O5
• Molecular Weight: 705.70 g/mol
• Exact Mass: 705.26
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: CCOc1ccc(C(C)C)cc1-c1ccc(OC)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C36H37F6N3O5/c1-5-49-32-11-8-24(22(2)3)16-31(32)30-10-9-28(48-4)15-25(30)21-45(34-43-18-29(19-44-34)50-12-6-7-33(46)47)20-23-13-26(35(37,38)39)17-27(14-23)36(40,41)42/h8-11,13-19,22H,5-7,12,20-21H2,1-4H3,(H,46,47)
• InChIKey: XTGKEENPIBKOBB-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 94.01 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	705.70
LogP ≤ 5	9.16
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-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641474) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CCOc1ccc(C(C)C)cc1-c1ccc(OC)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.

What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is XTGKEENPIBKOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F6N3O5/c1-5-49-32-11-8-24(22(2)3)16-31(32)30-10-9-28(48-4)15-25(30)21-45(34-43-18-29(19-44-34)50-12-6-7-33(46)47)20-23-13-26(35(37,38)39)17-27(14-23)36(40,41)42/h8-11,13-19,22H,5-7,12,20-21H2,1-4H3,(H,46,47).

What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 705.70 g/mol, XLogP of 9.16, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).