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

C34H29F9N4O5 — CID 23641331

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

4-[2-[[2-(5-acetamido-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641331) has the molecular formula C34H29F9N4O5 and a molecular weight of 744.61 g/mol. Its IUPAC name is 4-[2-[[2-(5-acetamido-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-(5-acetamido-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641331
• Molecular Formula: C34H29F9N4O5
• Molecular Weight: 744.61 g/mol
• Exact Mass: 744.20
• IUPAC Name: 4-[2-[[2-(5-acetamido-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccc(NC(C)=O)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/C34H29F9N4O5/c1-19(48)46-25-6-8-29(51-2)28(14-25)27-7-5-22(32(35,36)37)12-21(27)18-47(31-44-15-26(16-45-31)52-9-3-4-30(49)50)17-20-10-23(33(38,39)40)13-24(11-20)34(41,42)43/h5-8,10-16H,3-4,9,17-18H2,1-2H3,(H,46,48)(H,49,50)
• InChIKey: DPGLPIQQUGJNNQ-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.61
LogP ≤ 5	8.62
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-[[2-(5-acetamido-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[2-(5-acetamido-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641331) is 4-[2-[[2-(5-acetamido-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

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

The canonical SMILES for 4-[2-[[2-(5-acetamido-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(NC(C)=O)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-[[2-(5-acetamido-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is DPGLPIQQUGJNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F9N4O5/c1-19(48)46-25-6-8-29(51-2)28(14-25)27-7-5-22(32(35,36)37)12-21(27)18-47(31-44-15-26(16-45-31)52-9-3-4-30(49)50)17-20-10-23(33(38,39)40)13-24(11-20)34(41,42)43/h5-8,10-16H,3-4,9,17-18H2,1-2H3,(H,46,48)(H,49,50).

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

4-[2-[[2-(5-acetamido-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 744.61 g/mol, XLogP of 8.62, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(5-acetamido-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).