2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid

C26H32F3N3O5 — CID 146060685

About 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid

2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060685) has the molecular formula C26H32F3N3O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060685
• Molecular Formula: C26H32F3N3O5
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.23
• IUPAC Name: 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCC(=O)Nc1ccc(N2CCN(c3cccc(C)c3)C(C)C2)c(C(=O)O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H31N3O3.C2HF3O2/c1-4-5-9-23(28)25-19-10-11-22(21(15-19)24(29)30)26-12-13-27(18(3)16-26)20-8-6-7-17(2)14-20;3-2(4,5)1(6)7/h6-8,10-11,14-15,18H,4-5,9,12-13,16H2,1-3H3,(H,25,28)(H,29,30);(H,6,7)
• InChIKey: BTDSBTLVPNCUSO-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 146060685) is 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid is CCCCC(=O)Nc1ccc(N2CCN(c3cccc(C)c3)C(C)C2)c(C(=O)O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is BTDSBTLVPNCUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3.C2HF3O2/c1-4-5-9-23(28)25-19-10-11-22(21(15-19)24(29)30)26-12-13-27(18(3)16-26)20-8-6-7-17(2)14-20;3-2(4,5)1(6)7/h6-8,10-11,14-15,18H,4-5,9,12-13,16H2,1-3H3,(H,25,28)(H,29,30);(H,6,7).

What are the key properties of 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid?

2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 523.55 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).