N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(4-pentylphenyl)sulfonylamino]butanamide;2,2,2-trifluoroacetic acid

C30H41F3N4O5S — CID 69424593

About N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(4-pentylphenyl)sulfonylamino]butanamide;2,2,2-trifluoroacetic acid

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(4-pentylphenyl)sulfonylamino]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 69424593) has the molecular formula C30H41F3N4O5S and a molecular weight of 626.74 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(4-pentylphenyl)sulfonylamino]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(4-pentylphenyl)sulfonylamino]butanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69424593
• Molecular Formula: C30H41F3N4O5S
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.27
• IUPAC Name: N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(4-pentylphenyl)sulfonylamino]butanamide;2,2,2-trifluoroacetic acid
• SMILES: CCCCCc1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)CCc2ccc(C3=NCCN3)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H40N4O3S.C2HF3O2/c1-4-5-6-8-23-12-16-26(17-13-23)36(34,35)32(3)21-7-9-27(33)31(2)22-18-24-10-14-25(15-11-24)28-29-19-20-30-28;3-2(4,5)1(6)7/h10-17H,4-9,18-22H2,1-3H3,(H,29,30);(H,6,7)
• InChIKey: AYUPAMNILPRQRG-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-N-methyl-4-[methyl-(4-pentylphenyl)sulfonylamino]butanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(4-pentylphenyl)sulfonylamino]butanamide;2,2,2-trifluoroacetic acid (CID 69424593) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(4-pentylphenyl)sulfonylamino]butanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(4-pentylphenyl)sulfonylamino]butanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(4-pentylphenyl)sulfonylamino]butanamide;2,2,2-trifluoroacetic acid is CCCCCc1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)CCc2ccc(C3=NCCN3)cc2)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]-N-methyl-4-[methyl-(4-pentylphenyl)sulfonylamino]butanamide;2,2,2-trifluoroacetic acid?

The InChIKey is AYUPAMNILPRQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3S.C2HF3O2/c1-4-5-6-8-23-12-16-26(17-13-23)36(34,35)32(3)21-7-9-27(33)31(2)22-18-24-10-14-25(15-11-24)28-29-19-20-30-28;3-2(4,5)1(6)7/h10-17H,4-9,18-22H2,1-3H3,(H,29,30);(H,6,7).

What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(4-pentylphenyl)sulfonylamino]butanamide;2,2,2-trifluoroacetic acid?

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(4-pentylphenyl)sulfonylamino]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.74 g/mol, XLogP of 4.50, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(4-pentylphenyl)sulfonylamino]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69424593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).