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

C26H23ClFN3O2 — CID 19399942

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

4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19399942) has the molecular formula C26H23ClFN3O2 and a molecular weight of 463.94 g/mol. Its IUPAC name is 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide
• PubChem CID: 19399942
• Molecular Formula: C26H23ClFN3O2
• Molecular Weight: 463.94 g/mol
• Exact Mass: 463.15
• IUPAC Name: 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3cnn(Cc4ccccc4F)c3)cc2)cc(C)c1Cl
• InChI: InChI=1S/C26H23ClFN3O2/c1-17-11-23(12-18(2)25(17)27)33-16-19-7-9-20(10-8-19)26(32)30-22-13-29-31(15-22)14-21-5-3-4-6-24(21)28/h3-13,15H,14,16H2,1-2H3,(H,30,32)
• InChIKey: PUPMHPYETFTOBC-UHFFFAOYSA-N
• XLogP: 6.17
• 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	463.94
LogP ≤ 5	6.17
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-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide?

The IUPAC name of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide (CID 19399942) is 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide.

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

The canonical SMILES for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide is Cc1cc(OCc2ccc(C(=O)Nc3cnn(Cc4ccccc4F)c3)cc2)cc(C)c1Cl.

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

The InChIKey is PUPMHPYETFTOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O2/c1-17-11-23(12-18(2)25(17)27)33-16-19-7-9-20(10-8-19)26(32)30-22-13-29-31(15-22)14-21-5-3-4-6-24(21)28/h3-13,15H,14,16H2,1-2H3,(H,30,32).

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

4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 463.94 g/mol, XLogP of 6.17, 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-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19399942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).