N,N-dimethyl-5-[3-[2-pyrrol-1-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxamide

C22H20F3N5O4 — CID 162672942

About N,N-dimethyl-5-[3-[2-pyrrol-1-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxamide

N,N-dimethyl-5-[3-[2-pyrrol-1-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxamide (PubChem CID 162672942) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 g/mol. Its IUPAC name is N,N-dimethyl-5-[3-[2-pyrrol-1-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dimethyl-5-[3-[2-pyrrol-1-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 162672942
• Molecular Formula: C22H20F3N5O4
• Molecular Weight: 475.43 g/mol
• Exact Mass: 475.15
• IUPAC Name: N,N-dimethyl-5-[3-[2-pyrrol-1-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxamide
• SMILES: CN(C)C(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2-n2cccc2)on1
• InChI: InChI=1S/C22H20F3N5O4/c1-29(2)20(31)16-13-15(33-27-16)6-5-11-32-18-8-7-14(12-17(18)30-9-3-4-10-30)19-26-21(34-28-19)22(23,24)25/h3-4,7-10,12-13H,5-6,11H2,1-2H3
• InChIKey: POTGNZDKBIVVOA-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 99.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.43
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[3-[2-pyrrol-1-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of N,N-dimethyl-5-[3-[2-pyrrol-1-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxamide (CID 162672942) is N,N-dimethyl-5-[3-[2-pyrrol-1-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N,N-dimethyl-5-[3-[2-pyrrol-1-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for N,N-dimethyl-5-[3-[2-pyrrol-1-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxamide is CN(C)C(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2-n2cccc2)on1.

What is the InChIKey of N,N-dimethyl-5-[3-[2-pyrrol-1-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxamide?

The InChIKey is POTGNZDKBIVVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4/c1-29(2)20(31)16-13-15(33-27-16)6-5-11-32-18-8-7-14(12-17(18)30-9-3-4-10-30)19-26-21(34-28-19)22(23,24)25/h3-4,7-10,12-13H,5-6,11H2,1-2H3.

What are the key properties of N,N-dimethyl-5-[3-[2-pyrrol-1-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxamide?

N,N-dimethyl-5-[3-[2-pyrrol-1-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxamide has a molecular weight of 475.43 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-5-[3-[2-pyrrol-1-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162672942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).