N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid)

C25H25F6N5O5 — CID 25150701

About N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid)

N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 25150701) has the molecular formula C25H25F6N5O5 and a molecular weight of 589.49 g/mol. Its IUPAC name is N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 25150701
• Molecular Formula: C25H25F6N5O5
• Molecular Weight: 589.49 g/mol
• Exact Mass: 589.18
• IUPAC Name: N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: N/C(=N\CCCc1cnc[nH]1)NC(=O)C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23N5O.2C2HF3O2/c22-21(24-13-7-12-18-14-23-15-25-18)26-20(27)19(16-8-3-1-4-9-16)17-10-5-2-6-11-17;2*3-2(4,5)1(6)7/h1-6,8-11,14-15,19H,7,12-13H2,(H,23,25)(H3,22,24,26,27);2*(H,6,7)
• InChIKey: BOHRCRVVRQOTLJ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 170.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.49
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 25150701) is N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid) is N/C(=N\CCCc1cnc[nH]1)NC(=O)C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BOHRCRVVRQOTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.2C2HF3O2/c22-21(24-13-7-12-18-14-23-15-25-18)26-20(27)19(16-8-3-1-4-9-16)17-10-5-2-6-11-17;2*3-2(4,5)1(6)7/h1-6,8-11,14-15,19H,7,12-13H2,(H,23,25)(H3,22,24,26,27);2*(H,6,7).

What are the key properties of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid)?

N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 589.49 g/mol, XLogP of 3.87, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25150701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).