4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C35H32F9N3O5 — CID 23642137

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23642137) has the molecular formula C35H32F9N3O5 and a molecular weight of 745.64 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23642137
• Molecular Formula: C35H32F9N3O5
• Molecular Weight: 745.64 g/mol
• Exact Mass: 745.22
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccc(C(C)OC)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C35H32F9N3O5/c1-20(50-2)22-6-9-30(51-3)29(14-22)28-8-7-24(33(36,37)38)13-23(28)19-47(32-45-16-27(17-46-32)52-10-4-5-31(48)49)18-21-11-25(34(39,40)41)15-26(12-21)35(42,43)44/h6-9,11-17,20H,4-5,10,18-19H2,1-3H3,(H,48,49)
• InChIKey: DPLCJDPTEYJIME-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.64
LogP ≤ 5	9.37
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-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23642137) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-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-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(C(C)OC)cc1-c1ccc(C(F)(F)F)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-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is DPLCJDPTEYJIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F9N3O5/c1-20(50-2)22-6-9-30(51-3)29(14-22)28-8-7-24(33(36,37)38)13-23(28)19-47(32-45-16-27(17-46-32)52-10-4-5-31(48)49)18-21-11-25(34(39,40)41)15-26(12-21)35(42,43)44/h6-9,11-17,20H,4-5,10,18-19H2,1-3H3,(H,48,49).

What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 745.64 g/mol, XLogP of 9.37, 14 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-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23642137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).