2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid

C28H18F6N8O5 — CID 177154904

About 2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid

2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid (PubChem CID 177154904) has the molecular formula C28H18F6N8O5 and a molecular weight of 660.49 g/mol. Its IUPAC name is 2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid
• PubChem CID: 177154904
• Molecular Formula: C28H18F6N8O5
• Molecular Weight: 660.49 g/mol
• Exact Mass: 660.13
• IUPAC Name: 2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid
• SMILES: CCNC(=O)c1cc(-c2cn(-c3cc(C(F)(F)F)ccc3C(=O)O)nn2)nc(-c2cn(-c3cc(C(F)(F)F)ccc3C(=O)O)nn2)c1
• InChI: InChI=1S/C28H18F6N8O5/c1-2-35-24(43)13-7-18(20-11-41(39-37-20)22-9-14(27(29,30)31)3-5-16(22)25(44)45)36-19(8-13)21-12-42(40-38-21)23-10-15(28(32,33)34)4-6-17(23)26(46)47/h3-12H,2H2,1H3,(H,35,43)(H,44,45)(H,46,47)
• InChIKey: PVUHQNVDBUHIIC-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 178.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.49
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid?

The IUPAC name of 2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid (CID 177154904) is 2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid?

The canonical SMILES for 2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid is CCNC(=O)c1cc(-c2cn(-c3cc(C(F)(F)F)ccc3C(=O)O)nn2)nc(-c2cn(-c3cc(C(F)(F)F)ccc3C(=O)O)nn2)c1.

What is the InChIKey of 2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid?

The InChIKey is PVUHQNVDBUHIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6N8O5/c1-2-35-24(43)13-7-18(20-11-41(39-37-20)22-9-14(27(29,30)31)3-5-16(22)25(44)45)36-19(8-13)21-12-42(40-38-21)23-10-15(28(32,33)34)4-6-17(23)26(46)47/h3-12H,2H2,1H3,(H,35,43)(H,44,45)(H,46,47).

What are the key properties of 2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid?

2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid has a molecular weight of 660.49 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 177154904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).