2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid

C51H37Cl2F7N6O6 — CID 149118876

About 2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid

2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (PubChem CID 149118876) has the molecular formula C51H37Cl2F7N6O6 and a molecular weight of 1033.78 g/mol. Its IUPAC name is 2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
• PubChem CID: 149118876
• Molecular Formula: C51H37Cl2F7N6O6
• Molecular Weight: 1033.78 g/mol
• Exact Mass: 1032.20
• IUPAC Name: 2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
• SMILES: Cc1cc(OC(=O)CN(C)Cc2ccc(-c3noc(-c4ccc(-c5ccccc5C(F)(F)F)c(Cl)c4)n3)cc2F)ccc1-c1ccc(-c2nc(-c3ccc(CN(C)CC(=O)O)c(Cl)c3)no2)cc1C(F)(F)F
• InChI: InChI=1S/C51H37Cl2F7N6O6/c1-27-18-34(14-17-35(27)37-15-12-30(19-40(37)51(58,59)60)48-61-46(63-71-48)28-8-10-32(41(52)20-28)23-65(2)25-44(67)68)70-45(69)26-66(3)24-33-11-9-29(22-43(33)54)47-62-49(72-64-47)31-13-16-38(42(53)21-31)36-6-4-5-7-39(36)50(55,56)57/h4-22H,23-26H2,1-3H3,(H,67,68)
• InChIKey: QZCUTFGXMNDXIX-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 147.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.78
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?

The IUPAC name of 2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (CID 149118876) is 2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.

What is the SMILES notation for 2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?

The canonical SMILES for 2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is Cc1cc(OC(=O)CN(C)Cc2ccc(-c3noc(-c4ccc(-c5ccccc5C(F)(F)F)c(Cl)c4)n3)cc2F)ccc1-c1ccc(-c2nc(-c3ccc(CN(C)CC(=O)O)c(Cl)c3)no2)cc1C(F)(F)F.

What is the InChIKey of 2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?

The InChIKey is QZCUTFGXMNDXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37Cl2F7N6O6/c1-27-18-34(14-17-35(27)37-15-12-30(19-40(37)51(58,59)60)48-61-46(63-71-48)28-8-10-32(41(52)20-28)23-65(2)25-44(67)68)70-45(69)26-66(3)24-33-11-9-29(22-43(33)54)47-62-49(72-64-47)31-13-16-38(42(53)21-31)36-6-4-5-7-39(36)50(55,56)57/h4-22H,23-26H2,1-3H3,(H,67,68).

What are the key properties of 2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?

2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid has a molecular weight of 1033.78 g/mol, XLogP of 12.80, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 149118876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).