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

C33H32F7N5O8 — CID 87585439

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

2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585439) has the molecular formula C33H32F7N5O8 and a molecular weight of 759.63 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87585439
• Molecular Formula: C33H32F7N5O8
• Molecular Weight: 759.63 g/mol
• Exact Mass: 759.21
• IUPAC Name: 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoic acid;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)O)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
• InChI: InChI=1S/C29H30FN5O4.2C2HF3O2/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(34-18-11-9-17(10-12-18)27(31)32)28-33-15-23(35-28)20-7-5-6-8-21(20)29(36)37;2*3-2(4,5)1(6)7/h5-16,26,34H,4H2,1-3H3,(H3,31,32)(H,33,35)(H,36,37);2*(H,6,7)
• InChIKey: SSFREJAYFDYACQ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 220.94 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	759.63
LogP ≤ 5	6.85
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 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) (CID 87585439) is 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid).

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

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

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

The InChIKey is SSFREJAYFDYACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4.2C2HF3O2/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(34-18-11-9-17(10-12-18)27(31)32)28-33-15-23(35-28)20-7-5-6-8-21(20)29(36)37;2*3-2(4,5)1(6)7/h5-16,26,34H,4H2,1-3H3,(H3,31,32)(H,33,35)(H,36,37);2*(H,6,7).

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

2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 759.63 g/mol, XLogP of 6.85, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).