4-[(2-bromophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide

C22H20BrClF3N3O2 — CID 19325925

About 4-[(2-bromophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide

4-[(2-bromophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide (PubChem CID 19325925) has the molecular formula C22H20BrClF3N3O2 and a molecular weight of 530.77 g/mol. Its IUPAC name is 4-[(2-bromophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2-bromophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide
• PubChem CID: 19325925
• Molecular Formula: C22H20BrClF3N3O2
• Molecular Weight: 530.77 g/mol
• Exact Mass: 529.04
• IUPAC Name: 4-[(2-bromophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1ccc(COc2ccccc2Br)cc1
• InChI: InChI=1S/C22H20BrClF3N3O2/c1-14-19(24)20(22(25,26)27)29-30(14)12-4-11-28-21(31)16-9-7-15(8-10-16)13-32-18-6-3-2-5-17(18)23/h2-3,5-10H,4,11-13H2,1H3,(H,28,31)
• InChIKey: VDWLZEXWOYSHCM-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.77
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide?

The IUPAC name of 4-[(2-bromophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide (CID 19325925) is 4-[(2-bromophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide.

What is the SMILES notation for 4-[(2-bromophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide?

The canonical SMILES for 4-[(2-bromophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide is Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1ccc(COc2ccccc2Br)cc1.

What is the InChIKey of 4-[(2-bromophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide?

The InChIKey is VDWLZEXWOYSHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClF3N3O2/c1-14-19(24)20(22(25,26)27)29-30(14)12-4-11-28-21(31)16-9-7-15(8-10-16)13-32-18-6-3-2-5-17(18)23/h2-3,5-10H,4,11-13H2,1H3,(H,28,31).

What are the key properties of 4-[(2-bromophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide?

4-[(2-bromophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide has a molecular weight of 530.77 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-bromophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide is sourced from PubChem (CID 19325925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).