3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide

C24H26F3N3O2 — CID 19295755

About 3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide

3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide (PubChem CID 19295755) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide
• PubChem CID: 19295755
• Molecular Formula: C24H26F3N3O2
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.20
• IUPAC Name: 3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide
• SMILES: Cc1ccc(OCc2cccc(C(=O)NCCCn3nc(C(F)(F)F)cc3C)c2)c(C)c1
• InChI: InChI=1S/C24H26F3N3O2/c1-16-8-9-21(17(2)12-16)32-15-19-6-4-7-20(14-19)23(31)28-10-5-11-30-18(3)13-22(29-30)24(25,26)27/h4,6-9,12-14H,5,10-11,15H2,1-3H3,(H,28,31)
• InChIKey: SWLVUPQOVWAEGH-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide?

The IUPAC name of 3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide (CID 19295755) is 3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide.

What is the SMILES notation for 3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide?

The canonical SMILES for 3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide is Cc1ccc(OCc2cccc(C(=O)NCCCn3nc(C(F)(F)F)cc3C)c2)c(C)c1.

What is the InChIKey of 3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide?

The InChIKey is SWLVUPQOVWAEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-16-8-9-21(17(2)12-16)32-15-19-6-4-7-20(14-19)23(31)28-10-5-11-30-18(3)13-22(29-30)24(25,26)27/h4,6-9,12-14H,5,10-11,15H2,1-3H3,(H,28,31).

What are the key properties of 3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide?

3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide has a molecular weight of 445.49 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide is sourced from PubChem (CID 19295755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).