2-[4-[[4-amino-2-but-1-enyl-6-(dimethylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C30H29F3N4O5 — CID 67733325

About 2-[4-[[4-amino-2-but-1-enyl-6-(dimethylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

2-[4-[[4-amino-2-but-1-enyl-6-(dimethylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67733325) has the molecular formula C30H29F3N4O5 and a molecular weight of 582.58 g/mol. Its IUPAC name is 2-[4-[[4-amino-2-but-1-enyl-6-(dimethylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-amino-2-but-1-enyl-6-(dimethylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67733325
• Molecular Formula: C30H29F3N4O5
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.21
• IUPAC Name: 2-[4-[[4-amino-2-but-1-enyl-6-(dimethylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCC=Cc1nc2c(N)cc(C(=O)N(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H28N4O3.C2HF3O2/c1-4-5-10-25-30-26-23(29)15-20(27(33)31(2)3)16-24(26)32(25)17-18-11-13-19(14-12-18)21-8-6-7-9-22(21)28(34)35;3-2(4,5)1(6)7/h5-16H,4,17,29H2,1-3H3,(H,34,35);(H,6,7)
• InChIKey: YQXJZJCYRIKPCR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 138.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-amino-2-but-1-enyl-6-(dimethylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[[4-amino-2-but-1-enyl-6-(dimethylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 67733325) is 2-[4-[[4-amino-2-but-1-enyl-6-(dimethylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[[4-amino-2-but-1-enyl-6-(dimethylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[[4-amino-2-but-1-enyl-6-(dimethylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCC=Cc1nc2c(N)cc(C(=O)N(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[[4-amino-2-but-1-enyl-6-(dimethylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is YQXJZJCYRIKPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3.C2HF3O2/c1-4-5-10-25-30-26-23(29)15-20(27(33)31(2)3)16-24(26)32(25)17-18-11-13-19(14-12-18)21-8-6-7-9-22(21)28(34)35;3-2(4,5)1(6)7/h5-16H,4,17,29H2,1-3H3,(H,34,35);(H,6,7).

What are the key properties of 2-[4-[[4-amino-2-but-1-enyl-6-(dimethylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?

2-[4-[[4-amino-2-but-1-enyl-6-(dimethylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 582.58 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-amino-2-but-1-enyl-6-(dimethylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67733325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).