4-[3-[4-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid

C40H26F6N8O5 — CID 155446379

About 4-[3-[4-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid

4-[3-[4-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 155446379) has the molecular formula C40H26F6N8O5 and a molecular weight of 812.69 g/mol. Its IUPAC name is 4-[3-[4-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid
• PubChem CID: 155446379
• Molecular Formula: C40H26F6N8O5
• Molecular Weight: 812.69 g/mol
• Exact Mass: 812.19
• IUPAC Name: 4-[3-[4-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid
• SMILES: CCNC(=O)c1cc(-c2cn(-c3cccc(-c4ccc(C(=O)O)c(C(F)(F)F)c4)c3)nn2)nc(-c2cn(-c3cccc(-c4ccc(C(=O)O)c(C(F)(F)F)c4)c3)nn2)c1
• InChI: InChI=1S/C40H26F6N8O5/c1-2-47-36(55)25-17-32(34-19-53(51-49-34)26-7-3-5-21(13-26)23-9-11-28(37(56)57)30(15-23)39(41,42)43)48-33(18-25)35-20-54(52-50-35)27-8-4-6-22(14-27)24-10-12-29(38(58)59)31(16-24)40(44,45)46/h3-20H,2H2,1H3,(H,47,55)(H,56,57)(H,58,59)
• InChIKey: ZKKBGLHAGHDHQB-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 178.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.69
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid?

The IUPAC name of 4-[3-[4-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid (CID 155446379) is 4-[3-[4-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 4-[3-[4-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid?

The canonical SMILES for 4-[3-[4-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid is CCNC(=O)c1cc(-c2cn(-c3cccc(-c4ccc(C(=O)O)c(C(F)(F)F)c4)c3)nn2)nc(-c2cn(-c3cccc(-c4ccc(C(=O)O)c(C(F)(F)F)c4)c3)nn2)c1.

What is the InChIKey of 4-[3-[4-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid?

The InChIKey is ZKKBGLHAGHDHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26F6N8O5/c1-2-47-36(55)25-17-32(34-19-53(51-49-34)26-7-3-5-21(13-26)23-9-11-28(37(56)57)30(15-23)39(41,42)43)48-33(18-25)35-20-54(52-50-35)27-8-4-6-22(14-27)24-10-12-29(38(58)59)31(16-24)40(44,45)46/h3-20H,2H2,1H3,(H,47,55)(H,56,57)(H,58,59).

What are the key properties of 4-[3-[4-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid?

4-[3-[4-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 812.69 g/mol, XLogP of 8.09, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155446379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).