N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonylmethylamino]-N-methylbutanamide;2,2,2-trifluoroacetic acid

C26H32F4N4O5S — CID 69425069

About N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonylmethylamino]-N-methylbutanamide;2,2,2-trifluoroacetic acid

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonylmethylamino]-N-methylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 69425069) has the molecular formula C26H32F4N4O5S and a molecular weight of 588.62 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonylmethylamino]-N-methylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonylmethylamino]-N-methylbutanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69425069
• Molecular Formula: C26H32F4N4O5S
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.20
• IUPAC Name: N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonylmethylamino]-N-methylbutanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(F)cc1S(=O)(=O)CNCCCC(=O)N(C)CCc1ccc(C2=NCCN2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H31FN4O3S.C2HF3O2/c1-18-5-10-21(25)16-22(18)33(31,32)17-26-12-3-4-23(30)29(2)15-11-19-6-8-20(9-7-19)24-27-13-14-28-24;3-2(4,5)1(6)7/h5-10,16,26H,3-4,11-15,17H2,1-2H3,(H,27,28);(H,6,7)
• InChIKey: BHLAMJVHVGTESP-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 128.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonylmethylamino]-N-methylbutanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonylmethylamino]-N-methylbutanamide;2,2,2-trifluoroacetic acid (CID 69425069) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonylmethylamino]-N-methylbutanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonylmethylamino]-N-methylbutanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonylmethylamino]-N-methylbutanamide;2,2,2-trifluoroacetic acid is Cc1ccc(F)cc1S(=O)(=O)CNCCCC(=O)N(C)CCc1ccc(C2=NCCN2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonylmethylamino]-N-methylbutanamide;2,2,2-trifluoroacetic acid?

The InChIKey is BHLAMJVHVGTESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3S.C2HF3O2/c1-18-5-10-21(25)16-22(18)33(31,32)17-26-12-3-4-23(30)29(2)15-11-19-6-8-20(9-7-19)24-27-13-14-28-24;3-2(4,5)1(6)7/h5-10,16,26H,3-4,11-15,17H2,1-2H3,(H,27,28);(H,6,7).

What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonylmethylamino]-N-methylbutanamide;2,2,2-trifluoroacetic acid?

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonylmethylamino]-N-methylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 588.62 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonylmethylamino]-N-methylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69425069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).