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

C33H28F9N3O5 — CID 23641327

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(hydroxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641327) has the molecular formula C33H28F9N3O5 and a molecular weight of 717.58 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(hydroxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(hydroxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641327
• Molecular Formula: C33H28F9N3O5
• Molecular Weight: 717.58 g/mol
• Exact Mass: 717.19
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(hydroxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccc(CO)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/C33H28F9N3O5/c1-49-28-7-4-19(18-46)11-27(28)26-6-5-22(31(34,35)36)12-21(26)17-45(30-43-14-25(15-44-30)50-8-2-3-29(47)48)16-20-9-23(32(37,38)39)13-24(10-20)33(40,41)42/h4-7,9-15,46H,2-3,8,16-18H2,1H3,(H,47,48)
• InChIKey: SLAKVHMYMQCAQC-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 105.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.58
LogP ≤ 5	8.15
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-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(hydroxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(hydroxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641327) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(hydroxymethyl)-2-methoxyphenyl]-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-[5-(hydroxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(hydroxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(CO)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-[5-(hydroxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is SLAKVHMYMQCAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F9N3O5/c1-49-28-7-4-19(18-46)11-27(28)26-6-5-22(31(34,35)36)12-21(26)17-45(30-43-14-25(15-44-30)50-8-2-3-29(47)48)16-20-9-23(32(37,38)39)13-24(10-20)33(40,41)42/h4-7,9-15,46H,2-3,8,16-18H2,1H3,(H,47,48).

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(hydroxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 717.58 g/mol, XLogP of 8.15, 13 rotatable bonds, 2 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-[5-(hydroxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).