N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C21H19F3N4O4 — CID 71203810

About N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 71203810) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• PubChem CID: 71203810
• Molecular Formula: C21H19F3N4O4
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.14
• IUPAC Name: N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• SMILES: CN(CCNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H19F3N4O4/c1-28(15-5-6-16-17(12-15)31-10-9-30-16)8-7-25-19(29)14-4-2-3-13(11-14)18-26-20(32-27-18)21(22,23)24/h2-6,11-12H,7-10H2,1H3,(H,25,29)
• InChIKey: HRHNDABEDHBDKY-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.40
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The IUPAC name of N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 71203810) is N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

What is the SMILES notation for N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The canonical SMILES for N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is CN(CCNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The InChIKey is HRHNDABEDHBDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c1-28(15-5-6-16-17(12-15)31-10-9-30-16)8-7-25-19(29)14-4-2-3-13(11-14)18-26-20(32-27-18)21(22,23)24/h2-6,11-12H,7-10H2,1H3,(H,25,29).

What are the key properties of N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 448.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 71203810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).