3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide

C26H23F2N3O2 — CID 19282537

About 3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide

3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide (PubChem CID 19282537) has the molecular formula C26H23F2N3O2 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide
• PubChem CID: 19282537
• Molecular Formula: C26H23F2N3O2
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.18
• IUPAC Name: 3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(COc2ccc(F)cc2F)c1
• InChI: InChI=1S/C26H23F2N3O2/c1-17-23(18(2)31(30-17)22-9-4-3-5-10-22)15-29-26(32)20-8-6-7-19(13-20)16-33-25-12-11-21(27)14-24(25)28/h3-14H,15-16H2,1-2H3,(H,29,32)
• InChIKey: JESDULSZTTZPOI-UHFFFAOYSA-N
• XLogP: 5.28
• 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	447.49
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide?

The IUPAC name of 3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide (CID 19282537) is 3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide.

What is the SMILES notation for 3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide?

The canonical SMILES for 3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(COc2ccc(F)cc2F)c1.

What is the InChIKey of 3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide?

The InChIKey is JESDULSZTTZPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O2/c1-17-23(18(2)31(30-17)22-9-4-3-5-10-22)15-29-26(32)20-8-6-7-19(13-20)16-33-25-12-11-21(27)14-24(25)28/h3-14H,15-16H2,1-2H3,(H,29,32).

What are the key properties of 3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide?

3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide has a molecular weight of 447.49 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 19282537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).