[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate

C30H36F3N3O4 — CID 123521284

About [[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate

[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 123521284) has the molecular formula C30H36F3N3O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is [[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

• Compound Name: [[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
• PubChem CID: 123521284
• Molecular Formula: C30H36F3N3O4
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.27
• IUPAC Name: [[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
• SMILES: CCCCCCCCCCCc1noc(-c2cccc(CNOC(=O)C(=O)Cc3ccc(C(F)(F)F)cc3)c2)n1
• InChI: InChI=1S/C30H36F3N3O4/c1-2-3-4-5-6-7-8-9-10-14-27-35-28(39-36-27)24-13-11-12-23(19-24)21-34-40-29(38)26(37)20-22-15-17-25(18-16-22)30(31,32)33/h11-13,15-19,34H,2-10,14,20-21H2,1H3
• InChIKey: MCASPIMGWDYTCB-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• 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	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 [[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?

The IUPAC name of [[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate (CID 123521284) is [[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate.

What is the SMILES notation for [[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?

The canonical SMILES for [[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate is CCCCCCCCCCCc1noc(-c2cccc(CNOC(=O)C(=O)Cc3ccc(C(F)(F)F)cc3)c2)n1.

What is the InChIKey of [[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?

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

What are the key properties of [[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?

[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 559.63 g/mol, XLogP of 7.19, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 123521284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).