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

C35H37F7N6O8 — CID 137148372

About 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[2-(dimethylamino)propoxy]-5-ethyl-2-fluorophenyl]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-[2-(dimethylamino)propoxy]-5-ethyl-2-fluorophenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 137148372) has the molecular formula C35H37F7N6O8 and a molecular weight of 802.70 g/mol. Its IUPAC name is 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[2-(dimethylamino)propoxy]-5-ethyl-2-fluorophenyl]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-[2-(dimethylamino)propoxy]-5-ethyl-2-fluorophenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 137148372
• Molecular Formula: C35H37F7N6O8
• Molecular Weight: 802.70 g/mol
• Exact Mass: 802.26
• IUPAC Name: 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[2-(dimethylamino)propoxy]-5-ethyl-2-fluorophenyl]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(CC)cc(OCC(C)N(C)C)c2F)cc1
• InChI: InChI=1S/C31H35FN6O4.2C2HF3O2/c1-5-19-14-23(27(32)26(16-19)42-17-18(2)37(3)4)24(15-20-10-12-21(13-11-20)28(33)34)29-35-31(41)38(36-29)25-9-7-6-8-22(25)30(39)40;2*3-2(4,5)1(6)7/h6-14,16,18,24H,5,15,17H2,1-4H3,(H3,33,34)(H,39,40)(H,35,36,41);2*(H,6,7)
• InChIKey: ALKRVOYSXOBDLS-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 224.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.70
LogP ≤ 5	5.21
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 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[2-(dimethylamino)propoxy]-5-ethyl-2-fluorophenyl]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-[2-(dimethylamino)propoxy]-5-ethyl-2-fluorophenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) (CID 137148372) is 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[2-(dimethylamino)propoxy]-5-ethyl-2-fluorophenyl]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-[2-(dimethylamino)propoxy]-5-ethyl-2-fluorophenyl]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-[2-(dimethylamino)propoxy]-5-ethyl-2-fluorophenyl]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(CC)cc(OCC(C)N(C)C)c2F)cc1.

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

The InChIKey is ALKRVOYSXOBDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O4.2C2HF3O2/c1-5-19-14-23(27(32)26(16-19)42-17-18(2)37(3)4)24(15-20-10-12-21(13-11-20)28(33)34)29-35-31(41)38(36-29)25-9-7-6-8-22(25)30(39)40;2*3-2(4,5)1(6)7/h6-14,16,18,24H,5,15,17H2,1-4H3,(H3,33,34)(H,39,40)(H,35,36,41);2*(H,6,7).

What are the key properties of 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[2-(dimethylamino)propoxy]-5-ethyl-2-fluorophenyl]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-[2-(dimethylamino)propoxy]-5-ethyl-2-fluorophenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 802.70 g/mol, XLogP of 5.21, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-carbamimidoylphenyl)-1-[3-[2-(dimethylamino)propoxy]-5-ethyl-2-fluorophenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 137148372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).