2-[2-[(3-ethylphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid

C28H27F3N6O4 — CID 161402931

About 2-[2-[(3-ethylphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid

2-[2-[(3-ethylphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 161402931) has the molecular formula C28H27F3N6O4 and a molecular weight of 568.56 g/mol. Its IUPAC name is 2-[2-[(3-ethylphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-[(3-ethylphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 161402931
• Molecular Formula: C28H27F3N6O4
• Molecular Weight: 568.56 g/mol
• Exact Mass: 568.20
• IUPAC Name: 2-[2-[(3-ethylphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CCc1cccc(C(Nc2ccc(C(N)=NO)cc2)c2ncc(-c3ccccc3C(N)=O)[nH]2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26N6O2.C2HF3O2/c1-2-16-6-5-7-18(14-16)23(30-19-12-10-17(11-13-19)24(27)32-34)26-29-15-22(31-26)20-8-3-4-9-21(20)25(28)33;3-2(4,5)1(6)7/h3-15,23,30,34H,2H2,1H3,(H2,27,32)(H2,28,33)(H,29,31);(H,6,7)
• InChIKey: VULVZNVYYHWHPP-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 179.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-ethylphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-[(3-ethylphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid (CID 161402931) is 2-[2-[(3-ethylphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-[(3-ethylphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-[(3-ethylphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid is CCc1cccc(C(Nc2ccc(C(N)=NO)cc2)c2ncc(-c3ccccc3C(N)=O)[nH]2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-[(3-ethylphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is VULVZNVYYHWHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2.C2HF3O2/c1-2-16-6-5-7-18(14-16)23(30-19-12-10-17(11-13-19)24(27)32-34)26-29-15-22(31-26)20-8-3-4-9-21(20)25(28)33;3-2(4,5)1(6)7/h3-15,23,30,34H,2H2,1H3,(H2,27,32)(H2,28,33)(H,29,31);(H,6,7).

What are the key properties of 2-[2-[(3-ethylphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid?

2-[2-[(3-ethylphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 568.56 g/mol, XLogP of 4.67, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-ethylphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161402931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).