(4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

C27H27F3N2O2 — CID 11294313

About (4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

(4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 11294313) has the molecular formula C27H27F3N2O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is (4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
• PubChem CID: 11294313
• Molecular Formula: C27H27F3N2O2
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.20
• IUPAC Name: (4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.c1ccc(CCCCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1
• InChI: InChI=1S/C25H26N2.C2HF3O2/c1-4-12-20(13-5-1)14-10-11-19-23-26-24(21-15-6-2-7-16-21)25(27-23)22-17-8-3-9-18-22;3-2(4,5)1(6)7/h1-9,12-13,15-18,24-25H,10-11,14,19H2,(H,26,27);(H,6,7)/t24-,25+
• InChIKey: AJNCOKJKBAYLPR-GMFOKBBGSA-N
• XLogP: 6.52
• TPSA: 61.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?

The IUPAC name of (4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (CID 11294313) is (4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CCCCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1.

What is the InChIKey of (4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?

The InChIKey is AJNCOKJKBAYLPR-GMFOKBBGSA-N. The full InChI is InChI=1S/C25H26N2.C2HF3O2/c1-4-12-20(13-5-1)14-10-11-19-23-26-24(21-15-6-2-7-16-21)25(27-23)22-17-8-3-9-18-22;3-2(4,5)1(6)7/h1-9,12-13,15-18,24-25H,10-11,14,19H2,(H,26,27);(H,6,7)/t24-,25+;.

What are the key properties of (4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?

(4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 468.52 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11294313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).