(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid

C23H19F6N3O4 — CID 159205677

About (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid

(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 159205677) has the molecular formula C23H19F6N3O4 and a molecular weight of 515.41 g/mol. Its IUPAC name is (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid
• PubChem CID: 159205677
• Molecular Formula: C23H19F6N3O4
• Molecular Weight: 515.41 g/mol
• Exact Mass: 515.13
• IUPAC Name: (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(/C=C/C(=O)NCc2ccccc2C(F)(F)F)ccc1-n1ccnc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H18F3N3O2.C2HF3O2/c1-29-19-12-15(6-8-18(19)27-11-10-25-14-27)7-9-20(28)26-13-16-4-2-3-5-17(16)21(22,23)24;3-2(4,5)1(6)7/h2-12,14H,13H2,1H3,(H,26,28);(H,6,7)/b9-7+
• InChIKey: PZLQRKUPKUSPQI-BXTVWIJMSA-N
• XLogP: 4.86
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.41
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 159205677) is (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid is COc1cc(/C=C/C(=O)NCc2ccccc2C(F)(F)F)ccc1-n1ccnc1.O=C(O)C(F)(F)F.

What is the InChIKey of (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The InChIKey is PZLQRKUPKUSPQI-BXTVWIJMSA-N. The full InChI is InChI=1S/C21H18F3N3O2.C2HF3O2/c1-29-19-12-15(6-8-18(19)27-11-10-25-14-27)7-9-20(28)26-13-16-4-2-3-5-17(16)21(22,23)24;3-2(4,5)1(6)7/h2-12,14H,13H2,1H3,(H,26,28);(H,6,7)/b9-7+;.

What are the key properties of (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 515.41 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159205677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).