2-[2-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)

C30H27F7N6O5 — CID 87585267

About 2-[2-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)

2-[2-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585267) has the molecular formula C30H27F7N6O5 and a molecular weight of 684.57 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[2-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87585267
• Molecular Formula: C30H27F7N6O5
• Molecular Weight: 684.57 g/mol
• Exact Mass: 684.19
• IUPAC Name: 2-[2-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(c2ccc(F)c(CC)c2)c2ncc(-c3ccccc3C(N)=O)[nH]2)cc1
• InChI: InChI=1S/C26H25FN6O.2C2HF3O2/c1-2-15-13-17(9-12-21(15)27)23(32-18-10-7-16(8-11-18)24(28)29)26-31-14-22(33-26)19-5-3-4-6-20(19)25(30)34;2*3-2(4,5)1(6)7/h3-14,23,32H,2H2,1H3,(H3,28,29)(H2,30,34)(H,31,33);2*(H,6,7)
• InChIKey: VATKRSXYMWYVCD-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 208.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[2-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 87585267) is 2-[2-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[2-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[2-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(c2ccc(F)c(CC)c2)c2ncc(-c3ccccc3C(N)=O)[nH]2)cc1.

What is the InChIKey of 2-[2-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VATKRSXYMWYVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O.2C2HF3O2/c1-2-15-13-17(9-12-21(15)27)23(32-18-10-7-16(8-11-18)24(28)29)26-31-14-22(33-26)19-5-3-4-6-20(19)25(30)34;2*3-2(4,5)1(6)7/h3-14,23,32H,2H2,1H3,(H3,28,29)(H2,30,34)(H,31,33);2*(H,6,7).

What are the key properties of 2-[2-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

2-[2-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 684.57 g/mol, XLogP of 5.63, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).