2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2-fluoro-5-methoxyphenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)

C36H39F7N6O9 — CID 137072836

About 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2-fluoro-5-methoxyphenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)

2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2-fluoro-5-methoxyphenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 137072836) has the molecular formula C36H39F7N6O9 and a molecular weight of 832.73 g/mol. Its IUPAC name is 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2-fluoro-5-methoxyphenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2-fluoro-5-methoxyphenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 137072836
• Molecular Formula: C36H39F7N6O9
• Molecular Weight: 832.73 g/mol
• Exact Mass: 832.27
• IUPAC Name: 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2-fluoro-5-methoxyphenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-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(CC(c2nn(-c3ccccc3C(=O)O)c(=O)[nH]2)c2cc(OC)cc(OCC(C)(C)CN(C)C)c2F)cc1
• InChI: InChI=1S/C32H37FN6O5.2C2HF3O2/c1-32(2,17-38(3)4)18-44-26-16-21(43-5)15-23(27(26)33)24(14-19-10-12-20(13-11-19)28(34)35)29-36-31(42)39(37-29)25-9-7-6-8-22(25)30(40)41;2*3-2(4,5)1(6)7/h6-13,15-16,24H,14,17-18H2,1-5H3,(H3,34,35)(H,40,41)(H,36,37,42);2*(H,6,7)
• InChIKey: DLBGPZVPNTZNGF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 234.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.73
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[3-[2-(4-carbamimidoylphenyl)-1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2-fluoro-5-methoxyphenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2-fluoro-5-methoxyphenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) (CID 137072836) is 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2-fluoro-5-methoxyphenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2-fluoro-5-methoxyphenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2-fluoro-5-methoxyphenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-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(CC(c2nn(-c3ccccc3C(=O)O)c(=O)[nH]2)c2cc(OC)cc(OCC(C)(C)CN(C)C)c2F)cc1.

What is the InChIKey of 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2-fluoro-5-methoxyphenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DLBGPZVPNTZNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O5.2C2HF3O2/c1-32(2,17-38(3)4)18-44-26-16-21(43-5)15-23(27(26)33)24(14-19-10-12-20(13-11-19)28(34)35)29-36-31(42)39(37-29)25-9-7-6-8-22(25)30(40)41;2*3-2(4,5)1(6)7/h6-13,15-16,24H,14,17-18H2,1-5H3,(H3,34,35)(H,40,41)(H,36,37,42);2*(H,6,7).

What are the key properties of 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2-fluoro-5-methoxyphenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?

2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2-fluoro-5-methoxyphenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 832.73 g/mol, XLogP of 5.30, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2-fluoro-5-methoxyphenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 137072836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).