[[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate

C30H36F3N3O4 — CID 91060449

About [[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate

[[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate (PubChem CID 91060449) has the molecular formula C30H36F3N3O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is [[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate.

Molecular Properties

• Compound Name: [[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate
• PubChem CID: 91060449
• Molecular Formula: C30H36F3N3O4
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.27
• IUPAC Name: [[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate
• SMILES: CCCCCCCCCCCc1noc(-c2ccc(CN(Cc3ccccc3C(F)(F)F)OC(=O)C=O)cc2)n1
• InChI: InChI=1S/C30H36F3N3O4/c1-2-3-4-5-6-7-8-9-10-15-27-34-29(39-35-27)24-18-16-23(17-19-24)20-36(40-28(38)22-37)21-25-13-11-12-14-26(25)30(31,32)33/h11-14,16-19,22H,2-10,15,20-21H2,1H3
• InChIKey: PNSQOJPBIVNOJS-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate (CID 91060449) is [[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate.

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

The canonical SMILES for [[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate is CCCCCCCCCCCc1noc(-c2ccc(CN(Cc3ccccc3C(F)(F)F)OC(=O)C=O)cc2)n1.

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

The InChIKey is PNSQOJPBIVNOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O4/c1-2-3-4-5-6-7-8-9-10-15-27-34-29(39-35-27)24-18-16-23(17-19-24)20-36(40-28(38)22-37)21-25-13-11-12-14-26(25)30(31,32)33/h11-14,16-19,22H,2-10,15,20-21H2,1H3.

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

[[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate has a molecular weight of 559.63 g/mol, XLogP of 7.49, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate is sourced from PubChem (CID 91060449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).