N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-2-oxoacetamide;2,2,2-trifluoroacetic acid

C31H32BrClF3N3O6 — CID 166354315

About N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-2-oxoacetamide;2,2,2-trifluoroacetic acid

N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-2-oxoacetamide;2,2,2-trifluoroacetic acid (PubChem CID 166354315) has the molecular formula C31H32BrClF3N3O6 and a molecular weight of 714.96 g/mol. Its IUPAC name is N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-2-oxoacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-2-oxoacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 166354315
• Molecular Formula: C31H32BrClF3N3O6
• Molecular Weight: 714.96 g/mol
• Exact Mass: 713.11
• IUPAC Name: N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-2-oxoacetamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(Cl)cc1CN1CCN(C(=O)C(=O)N(C)Cc2ccc(Br)cc2Oc2ccc(C)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H31BrClN3O4.C2HF3O2/c1-20-4-9-25(10-5-20)38-27-17-23(30)7-6-21(27)18-32(2)28(35)29(36)34-14-12-33(13-15-34)19-22-16-24(31)8-11-26(22)37-3;3-2(4,5)1(6)7/h4-11,16-17H,12-15,18-19H2,1-3H3;(H,6,7)
• InChIKey: DMWXRQVLPQHNEG-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.96
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-2-oxoacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-2-oxoacetamide;2,2,2-trifluoroacetic acid (CID 166354315) is N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-2-oxoacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-2-oxoacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-2-oxoacetamide;2,2,2-trifluoroacetic acid is COc1ccc(Cl)cc1CN1CCN(C(=O)C(=O)N(C)Cc2ccc(Br)cc2Oc2ccc(C)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-2-oxoacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is DMWXRQVLPQHNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrClN3O4.C2HF3O2/c1-20-4-9-25(10-5-20)38-27-17-23(30)7-6-21(27)18-32(2)28(35)29(36)34-14-12-33(13-15-34)19-22-16-24(31)8-11-26(22)37-3;3-2(4,5)1(6)7/h4-11,16-17H,12-15,18-19H2,1-3H3;(H,6,7).

What are the key properties of N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-2-oxoacetamide;2,2,2-trifluoroacetic acid?

N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-2-oxoacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 714.96 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-2-oxoacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166354315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).