4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2,5-dimethoxypyrimidin-4-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C31H26F9N5O5 — CID 23641853

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2,5-dimethoxypyrimidin-4-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641853) has the molecular formula C31H26F9N5O5 and a molecular weight of 719.56 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2,5-dimethoxypyrimidin-4-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2,5-dimethoxypyrimidin-4-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641853
• Molecular Formula: C31H26F9N5O5
• Molecular Weight: 719.56 g/mol
• Exact Mass: 719.18
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2,5-dimethoxypyrimidin-4-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ncc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)n1
• InChI: InChI=1S/C31H26F9N5O5/c1-48-24-14-43-28(49-2)44-26(24)23-6-5-19(29(32,33)34)10-18(23)16-45(27-41-12-22(13-42-27)50-7-3-4-25(46)47)15-17-8-20(30(35,36)37)11-21(9-17)31(38,39)40/h5-6,8-14H,3-4,7,15-16H2,1-2H3,(H,46,47)
• InChIKey: SJDSQNRMBRQMJS-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 119.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.56
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2,5-dimethoxypyrimidin-4-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2,5-dimethoxypyrimidin-4-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641853) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2,5-dimethoxypyrimidin-4-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

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

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2,5-dimethoxypyrimidin-4-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ncc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)n1.

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

The InChIKey is SJDSQNRMBRQMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F9N5O5/c1-48-24-14-43-28(49-2)44-26(24)23-6-5-19(29(32,33)34)10-18(23)16-45(27-41-12-22(13-42-27)50-7-3-4-25(46)47)15-17-8-20(30(35,36)37)11-21(9-17)31(38,39)40/h5-6,8-14H,3-4,7,15-16H2,1-2H3,(H,46,47).

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2,5-dimethoxypyrimidin-4-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 719.56 g/mol, XLogP of 7.46, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2,5-dimethoxypyrimidin-4-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).