1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)

C25H22F6N6O5 — CID 87951469

About 1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)

1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87951469) has the molecular formula C25H22F6N6O5 and a molecular weight of 600.48 g/mol. Its IUPAC name is 1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87951469
• Molecular Formula: C25H22F6N6O5
• Molecular Weight: 600.48 g/mol
• Exact Mass: 600.16
• IUPAC Name: 1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;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(N(C(N)=O)c2ccccc2-c2cccc(/C(N)=N/[H])c2)cc1
• InChI: InChI=1S/C21H20N6O.2C2HF3O2/c22-19(23)13-8-10-16(11-9-13)27(21(26)28)18-7-2-1-6-17(18)14-4-3-5-15(12-14)20(24)25;2*3-2(4,5)1(6)7/h1-12H,(H3,22,23)(H3,24,25)(H2,26,28);2*(H,6,7)
• InChIKey: KFONEDCBDWTGAJ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 220.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.48
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

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 1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (CID 87951469) is 1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;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(N(C(N)=O)c2ccccc2-c2cccc(/C(N)=N/[H])c2)cc1.

What is the InChIKey of 1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KFONEDCBDWTGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O.2C2HF3O2/c22-19(23)13-8-10-16(11-9-13)27(21(26)28)18-7-2-1-6-17(18)14-4-3-5-15(12-14)20(24)25;2*3-2(4,5)1(6)7/h1-12H,(H3,22,23)(H3,24,25)(H2,26,28);2*(H,6,7).

What are the key properties of 1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?

1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 600.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87951469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).