[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate

C36H31F3N4O5 — CID 11628884

About [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate

[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate (PubChem CID 11628884) has the molecular formula C36H31F3N4O5 and a molecular weight of 656.66 g/mol. Its IUPAC name is [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate.

Molecular Properties

• Compound Name: [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
• PubChem CID: 11628884
• Molecular Formula: C36H31F3N4O5
• Molecular Weight: 656.66 g/mol
• Exact Mass: 656.22
• IUPAC Name: [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
• SMILES: Cc1noc(-c2ccc(OC(=O)CCCc3ccc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)c(C(=O)N(C)C)c3)cc2)n1
• InChI: InChI=1S/C36H31F3N4O5/c1-22-40-34(48-42-22)25-14-18-27(19-15-25)47-32(44)10-6-7-23-11-20-31(30(21-23)35(46)43(2)3)41-33(45)29-9-5-4-8-28(29)24-12-16-26(17-13-24)36(37,38)39/h4-5,8-9,11-21H,6-7,10H2,1-3H3,(H,41,45)
• InChIKey: PPOSJMJFFHCDCH-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 114.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.66
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?

The IUPAC name of [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate (CID 11628884) is [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate.

What is the SMILES notation for [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?

The canonical SMILES for [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate is Cc1noc(-c2ccc(OC(=O)CCCc3ccc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)c(C(=O)N(C)C)c3)cc2)n1.

What is the InChIKey of [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?

The InChIKey is PPOSJMJFFHCDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N4O5/c1-22-40-34(48-42-22)25-14-18-27(19-15-25)47-32(44)10-6-7-23-11-20-31(30(21-23)35(46)43(2)3)41-33(45)29-9-5-4-8-28(29)24-12-16-26(17-13-24)36(37,38)39/h4-5,8-9,11-21H,6-7,10H2,1-3H3,(H,41,45).

What are the key properties of [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?

[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate has a molecular weight of 656.66 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate is sourced from PubChem (CID 11628884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).