4-[5-ethoxy-N-[[5-(3-ethoxyphenyl)-1H-imidazol-2-yl]methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

C34H36F7N5O7 — CID 87586574

About 4-[5-ethoxy-N-[[5-(3-ethoxyphenyl)-1H-imidazol-2-yl]methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

4-[5-ethoxy-N-[[5-(3-ethoxyphenyl)-1H-imidazol-2-yl]methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87586574) has the molecular formula C34H36F7N5O7 and a molecular weight of 759.68 g/mol. Its IUPAC name is 4-[5-ethoxy-N-[[5-(3-ethoxyphenyl)-1H-imidazol-2-yl]methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[5-ethoxy-N-[[5-(3-ethoxyphenyl)-1H-imidazol-2-yl]methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87586574
• Molecular Formula: C34H36F7N5O7
• Molecular Weight: 759.68 g/mol
• Exact Mass: 759.25
• IUPAC Name: 4-[5-ethoxy-N-[[5-(3-ethoxyphenyl)-1H-imidazol-2-yl]methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2ncc(-c3cccc(OCC)c3)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
• InChI: InChI=1S/C30H34FN5O3.2C2HF3O2/c1-5-37-23-9-7-8-21(14-23)25-17-34-28(35-25)18-36(22-12-10-20(11-13-22)30(32)33)26-15-24(38-6-2)16-27(29(26)31)39-19(3)4;2*3-2(4,5)1(6)7/h7-17,19H,5-6,18H2,1-4H3,(H3,32,33)(H,34,35);2*(H,6,7)
• InChIKey: KLCXWCPPGIQVOZ-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 184.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.68
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethoxy-N-[[5-(3-ethoxyphenyl)-1H-imidazol-2-yl]methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[5-ethoxy-N-[[5-(3-ethoxyphenyl)-1H-imidazol-2-yl]methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 87586574) is 4-[5-ethoxy-N-[[5-(3-ethoxyphenyl)-1H-imidazol-2-yl]methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[5-ethoxy-N-[[5-(3-ethoxyphenyl)-1H-imidazol-2-yl]methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[5-ethoxy-N-[[5-(3-ethoxyphenyl)-1H-imidazol-2-yl]methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2ncc(-c3cccc(OCC)c3)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1.

What is the InChIKey of 4-[5-ethoxy-N-[[5-(3-ethoxyphenyl)-1H-imidazol-2-yl]methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KLCXWCPPGIQVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3.2C2HF3O2/c1-5-37-23-9-7-8-21(14-23)25-17-34-28(35-25)18-36(22-12-10-20(11-13-22)30(32)33)26-15-24(38-6-2)16-27(29(26)31)39-19(3)4;2*3-2(4,5)1(6)7/h7-17,19H,5-6,18H2,1-4H3,(H3,32,33)(H,34,35);2*(H,6,7).

What are the key properties of 4-[5-ethoxy-N-[[5-(3-ethoxyphenyl)-1H-imidazol-2-yl]methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

4-[5-ethoxy-N-[[5-(3-ethoxyphenyl)-1H-imidazol-2-yl]methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 759.68 g/mol, XLogP of 7.69, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-ethoxy-N-[[5-(3-ethoxyphenyl)-1H-imidazol-2-yl]methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87586574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).