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

C26H22Cl2FN3O2 — CID 19409199

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

4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19409199) has the molecular formula C26H22Cl2FN3O2 and a molecular weight of 498.39 g/mol. Its IUPAC name is 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
• PubChem CID: 19409199
• Molecular Formula: C26H22Cl2FN3O2
• Molecular Weight: 498.39 g/mol
• Exact Mass: 497.11
• IUPAC Name: 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3nn(Cc4ccc(F)cc4)cc3Cl)cc2)cc(C)c1Cl
• InChI: InChI=1S/C26H22Cl2FN3O2/c1-16-11-22(12-17(2)24(16)28)34-15-19-3-7-20(8-4-19)26(33)30-25-23(27)14-32(31-25)13-18-5-9-21(29)10-6-18/h3-12,14H,13,15H2,1-2H3,(H,30,31,33)
• InChIKey: NJGVOFJXBWTVRB-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.39
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19409199) is 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide.

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

The canonical SMILES for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide is Cc1cc(OCc2ccc(C(=O)Nc3nn(Cc4ccc(F)cc4)cc3Cl)cc2)cc(C)c1Cl.

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

The InChIKey is NJGVOFJXBWTVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2FN3O2/c1-16-11-22(12-17(2)24(16)28)34-15-19-3-7-20(8-4-19)26(33)30-25-23(27)14-32(31-25)13-18-5-9-21(29)10-6-18/h3-12,14H,13,15H2,1-2H3,(H,30,31,33).

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

4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 498.39 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19409199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).