3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide

C26H21F4N3O3 — CID 19406354

About 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide

3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19406354) has the molecular formula C26H21F4N3O3 and a molecular weight of 499.46 g/mol. Its IUPAC name is 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
• PubChem CID: 19406354
• Molecular Formula: C26H21F4N3O3
• Molecular Weight: 499.46 g/mol
• Exact Mass: 499.15
• IUPAC Name: 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
• SMILES: CCOc1ccc(OCc2cccc(C(=O)Nc3cnn(Cc4c(F)cc(F)c(F)c4F)c3)c2)cc1
• InChI: InChI=1S/C26H21F4N3O3/c1-2-35-19-6-8-20(9-7-19)36-15-16-4-3-5-17(10-16)26(34)32-18-12-31-33(13-18)14-21-22(27)11-23(28)25(30)24(21)29/h3-13H,2,14-15H2,1H3,(H,32,34)
• InChIKey: ZMXHKYSBPPQMIT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.46
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide?

The IUPAC name of 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide (CID 19406354) is 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide.

What is the SMILES notation for 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide?

The canonical SMILES for 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide is CCOc1ccc(OCc2cccc(C(=O)Nc3cnn(Cc4c(F)cc(F)c(F)c4F)c3)c2)cc1.

What is the InChIKey of 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide?

The InChIKey is ZMXHKYSBPPQMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O3/c1-2-35-19-6-8-20(9-7-19)36-15-16-4-3-5-17(10-16)26(34)32-18-12-31-33(13-18)14-21-22(27)11-23(28)25(30)24(21)29/h3-13H,2,14-15H2,1H3,(H,32,34).

What are the key properties of 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide?

3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 499.46 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19406354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).