[2-methyl-3-[1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenyl] propanoate

C30H30F3N3O3 — CID 91585515

About [2-methyl-3-[1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenyl] propanoate

[2-methyl-3-[1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenyl] propanoate (PubChem CID 91585515) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is [2-methyl-3-[1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenyl] propanoate.

Molecular Properties

• Compound Name: [2-methyl-3-[1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenyl] propanoate
• PubChem CID: 91585515
• Molecular Formula: C30H30F3N3O3
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.22
• IUPAC Name: [2-methyl-3-[1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenyl] propanoate
• SMILES: CCC(=O)Oc1cccc(C(C)CN(Cc2ccc(C(F)(F)F)cc2)c2noc(-c3cccc(C)c3)n2)c1C
• InChI: InChI=1S/C30H30F3N3O3/c1-5-27(37)38-26-11-7-10-25(21(26)4)20(3)17-36(18-22-12-14-24(15-13-22)30(31,32)33)29-34-28(39-35-29)23-9-6-8-19(2)16-23/h6-16,20H,5,17-18H2,1-4H3
• InChIKey: WXSKBNDEXCLJNA-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-methyl-3-[1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenyl] propanoate (CID 91585515) is [2-methyl-3-[1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenyl] propanoate.

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

The canonical SMILES for [2-methyl-3-[1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenyl] propanoate is CCC(=O)Oc1cccc(C(C)CN(Cc2ccc(C(F)(F)F)cc2)c2noc(-c3cccc(C)c3)n2)c1C.

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

The InChIKey is WXSKBNDEXCLJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3/c1-5-27(37)38-26-11-7-10-25(21(26)4)20(3)17-36(18-22-12-14-24(15-13-22)30(31,32)33)29-34-28(39-35-29)23-9-6-8-19(2)16-23/h6-16,20H,5,17-18H2,1-4H3.

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

[2-methyl-3-[1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenyl] propanoate has a molecular weight of 537.58 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-3-[1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenyl] propanoate is sourced from PubChem (CID 91585515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).