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

C33H33F7N6O7 — CID 87585369

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

4-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585369) has the molecular formula C33H33F7N6O7 and a molecular weight of 758.65 g/mol. Its IUPAC name is 4-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87585369
• Molecular Formula: C33H33F7N6O7
• Molecular Weight: 758.65 g/mol
• Exact Mass: 758.23
• IUPAC Name: 4-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;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(-c3ccc(C(N)=O)cc3)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
• InChI: InChI=1S/C29H31FN6O3.2C2HF3O2/c1-4-38-21-13-22(25(30)24(14-21)39-16(2)3)26(35-20-11-9-18(10-12-20)27(31)32)29-34-15-23(36-29)17-5-7-19(8-6-17)28(33)37;2*3-2(4,5)1(6)7/h5-16,26,35H,4H2,1-3H3,(H3,31,32)(H2,33,37)(H,34,36);2*(H,6,7)
• InChIKey: AQJGENPTLJXQCZ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 226.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.65
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	7
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-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 87585369) is 4-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 4-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;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(-c3ccc(C(N)=O)cc3)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1.

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

The InChIKey is AQJGENPTLJXQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3.2C2HF3O2/c1-4-38-21-13-22(25(30)24(14-21)39-16(2)3)26(35-20-11-9-18(10-12-20)27(31)32)29-34-15-23(36-29)17-5-7-19(8-6-17)28(33)37;2*3-2(4,5)1(6)7/h5-16,26,35H,4H2,1-3H3,(H3,31,32)(H2,33,37)(H,34,36);2*(H,6,7).

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

4-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 758.65 g/mol, XLogP of 6.25, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).