N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide

C26H27F3N6O3 — CID 46203079

About N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide

N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide (PubChem CID 46203079) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide
• PubChem CID: 46203079
• Molecular Formula: C26H27F3N6O3
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.21
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide
• SMILES: Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(C(=O)N(C)CCN(C)C)c1
• InChI: InChI=1S/C26H27F3N6O3/c1-17-14-22(24-30-23(32-38-24)19-8-10-21(11-9-19)37-26(27,28)29)31-35(17)16-18-6-5-7-20(15-18)25(36)34(4)13-12-33(2)3/h5-11,14-15H,12-13,16H2,1-4H3
• InChIKey: NISSEZQRIUMZAW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide (CID 46203079) is N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(C(=O)N(C)CCN(C)C)c1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide?

The InChIKey is NISSEZQRIUMZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-17-14-22(24-30-23(32-38-24)19-8-10-21(11-9-19)37-26(27,28)29)31-35(17)16-18-6-5-7-20(15-18)25(36)34(4)13-12-33(2)3/h5-11,14-15H,12-13,16H2,1-4H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide?

N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide has a molecular weight of 528.54 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide is sourced from PubChem (CID 46203079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).