3-[(2,4-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide

C27H26FN3O2 — CID 19411284

About 3-[(2,4-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide

3-[(2,4-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 19411284) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(2,4-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
• PubChem CID: 19411284
• Molecular Formula: C27H26FN3O2
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.20
• IUPAC Name: 3-[(2,4-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
• SMILES: Cc1ccc(OCc2cccc(C(=O)Nc3cc(C)n(Cc4ccccc4F)n3)c2)c(C)c1
• InChI: InChI=1S/C27H26FN3O2/c1-18-11-12-25(19(2)13-18)33-17-21-7-6-9-22(15-21)27(32)29-26-14-20(3)31(30-26)16-23-8-4-5-10-24(23)28/h4-15H,16-17H2,1-3H3,(H,29,30,32)
• InChIKey: LKCHDDWLBXCQBP-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(2,4-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide (CID 19411284) is 3-[(2,4-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide.

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

The canonical SMILES for 3-[(2,4-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide is Cc1ccc(OCc2cccc(C(=O)Nc3cc(C)n(Cc4ccccc4F)n3)c2)c(C)c1.

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

The InChIKey is LKCHDDWLBXCQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-18-11-12-25(19(2)13-18)33-17-21-7-6-9-22(15-21)27(32)29-26-14-20(3)31(30-26)16-23-8-4-5-10-24(23)28/h4-15H,16-17H2,1-3H3,(H,29,30,32).

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

3-[(2,4-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 443.52 g/mol, XLogP of 5.83, 7 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-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 19411284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).