N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid

C27H35F3N4O7S — CID 57342678

About N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid

N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 57342678) has the molecular formula C27H35F3N4O7S and a molecular weight of 616.66 g/mol. Its IUPAC name is N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 57342678
• Molecular Formula: C27H35F3N4O7S
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.22
• IUPAC Name: N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H34N4O5S.C2HF3O2/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25;3-2(4,5)1(6)7/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27);(H,6,7)
• InChIKey: AILQPLQLJTXGRI-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 137.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid (CID 57342678) is N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is AILQPLQLJTXGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5S.C2HF3O2/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25;3-2(4,5)1(6)7/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27);(H,6,7).

What are the key properties of N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid?

N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 616.66 g/mol, XLogP of 2.59, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57342678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).