N-[1-[(2,6-dichlorophenyl)methoxy-methylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C21H19Cl2F3N4O3 — CID 138668398

About N-[1-[(2,6-dichlorophenyl)methoxy-methylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[1-[(2,6-dichlorophenyl)methoxy-methylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 138668398) has the molecular formula C21H19Cl2F3N4O3 and a molecular weight of 503.31 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methoxy-methylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2,6-dichlorophenyl)methoxy-methylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• PubChem CID: 138668398
• Molecular Formula: C21H19Cl2F3N4O3
• Molecular Weight: 503.31 g/mol
• Exact Mass: 502.08
• IUPAC Name: N-[1-[(2,6-dichlorophenyl)methoxy-methylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• SMILES: CC(CN(C)OCc1c(Cl)cccc1Cl)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C21H19Cl2F3N4O3/c1-12(10-30(2)32-11-15-16(22)4-3-5-17(15)23)27-19(31)14-8-6-13(7-9-14)18-28-20(33-29-18)21(24,25)26/h3-9,12H,10-11H2,1-2H3,(H,27,31)
• InChIKey: BIMCPPIYMADABL-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.31
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methoxy-methylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The IUPAC name of N-[1-[(2,6-dichlorophenyl)methoxy-methylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 138668398) is N-[1-[(2,6-dichlorophenyl)methoxy-methylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methoxy-methylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methoxy-methylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is CC(CN(C)OCc1c(Cl)cccc1Cl)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.

What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methoxy-methylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The InChIKey is BIMCPPIYMADABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O3/c1-12(10-30(2)32-11-15-16(22)4-3-5-17(15)23)27-19(31)14-8-6-13(7-9-14)18-28-20(33-29-18)21(24,25)26/h3-9,12H,10-11H2,1-2H3,(H,27,31).

What are the key properties of N-[1-[(2,6-dichlorophenyl)methoxy-methylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

N-[1-[(2,6-dichlorophenyl)methoxy-methylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 503.31 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,6-dichlorophenyl)methoxy-methylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 138668398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).