N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid

C26H28F3N3O6 — CID 66961565

About N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid

N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 66961565) has the molecular formula C26H28F3N3O6 and a molecular weight of 535.52 g/mol. Its IUPAC name is N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66961565
• Molecular Formula: C26H28F3N3O6
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.19
• IUPAC Name: N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(C=CC(=O)N(C)Cc2cccc(OCCO)c2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N3O4.C2HF3O2/c1-18-15-27(17-25-18)22-9-7-19(14-23(22)30-3)8-10-24(29)26(2)16-20-5-4-6-21(13-20)31-12-11-28;3-2(4,5)1(6)7/h4-10,13-15,17,28H,11-12,16H2,1-3H3;(H,6,7)
• InChIKey: DMHCHYXJCCELMM-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 114.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid (CID 66961565) is N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid is COc1cc(C=CC(=O)N(C)Cc2cccc(OCCO)c2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid?

The InChIKey is DMHCHYXJCCELMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4.C2HF3O2/c1-18-15-27(17-25-18)22-9-7-19(14-23(22)30-3)8-10-24(29)26(2)16-20-5-4-6-21(13-20)31-12-11-28;3-2(4,5)1(6)7/h4-10,13-15,17,28H,11-12,16H2,1-3H3;(H,6,7).

What are the key properties of N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid?

N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 535.52 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66961565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).