N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

C24H23F4N3O5 — CID 66961577

About N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 66961577) has the molecular formula C24H23F4N3O5 and a molecular weight of 509.46 g/mol. Its IUPAC name is N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66961577
• Molecular Formula: C24H23F4N3O5
• Molecular Weight: 509.46 g/mol
• Exact Mass: 509.16
• IUPAC Name: N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(C=CC(=O)NCCOc2cccc(F)c2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H22FN3O3.C2HF3O2/c1-16-14-26(15-25-16)20-8-6-17(12-21(20)28-2)7-9-22(27)24-10-11-29-19-5-3-4-18(23)13-19;3-2(4,5)1(6)7/h3-9,12-15H,10-11H2,1-2H3,(H,24,27);(H,6,7)
• InChIKey: MNUUGAWQCTUPOL-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 66961577) is N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is COc1cc(C=CC(=O)NCCOc2cccc(F)c2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F.

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

The InChIKey is MNUUGAWQCTUPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3.C2HF3O2/c1-16-14-26(15-25-16)20-8-6-17(12-21(20)28-2)7-9-22(27)24-10-11-29-19-5-3-4-18(23)13-19;3-2(4,5)1(6)7/h3-9,12-15H,10-11H2,1-2H3,(H,24,27);(H,6,7).

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

N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 509.46 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66961577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).