ethyl 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoate;bis(2,2,2-trifluoroacetic acid)

C35H36F7N5O8 — CID 87586403

About ethyl 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoate;bis(2,2,2-trifluoroacetic acid)

ethyl 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87586403) has the molecular formula C35H36F7N5O8 and a molecular weight of 787.69 g/mol. Its IUPAC name is ethyl 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: ethyl 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87586403
• Molecular Formula: C35H36F7N5O8
• Molecular Weight: 787.69 g/mol
• Exact Mass: 787.25
• IUPAC Name: ethyl 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoate;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(NC(c2ncc(-c3ccccc3C(=O)OCC)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
• InChI: InChI=1S/C31H34FN5O4.2C2HF3O2/c1-5-39-21-15-24(27(32)26(16-21)41-18(3)4)28(36-20-13-11-19(12-14-20)29(33)34)30-35-17-25(37-30)22-9-7-8-10-23(22)31(38)40-6-2;2*3-2(4,5)1(6)7/h7-18,28,36H,5-6H2,1-4H3,(H3,33,34)(H,35,37);2*(H,6,7)
• InChIKey: XMPNZTVPPSTNSS-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 209.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.69
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 ethyl 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of ethyl 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoate;bis(2,2,2-trifluoroacetic acid) (CID 87586403) is ethyl 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for ethyl 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for ethyl 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoate;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(NC(c2ncc(-c3ccccc3C(=O)OCC)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1.

What is the InChIKey of ethyl 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XMPNZTVPPSTNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4.2C2HF3O2/c1-5-39-21-15-24(27(32)26(16-21)41-18(3)4)28(36-20-13-11-19(12-14-20)29(33)34)30-35-17-25(37-30)22-9-7-8-10-23(22)31(38)40-6-2;2*3-2(4,5)1(6)7/h7-18,28,36H,5-6H2,1-4H3,(H3,33,34)(H,35,37);2*(H,6,7).

What are the key properties of ethyl 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoate;bis(2,2,2-trifluoroacetic acid)?

ethyl 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 787.69 g/mol, XLogP of 7.33, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87586403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).