4-[4-[4-[4-[[2,6-bis[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

C56H34F12N16O10 — CID 155446760

About 4-[4-[4-[4-[[2,6-bis[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

4-[4-[4-[4-[[2,6-bis[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 155446760) has the molecular formula C56H34F12N16O10 and a molecular weight of 1318.97 g/mol. Its IUPAC name is 4-[4-[4-[4-[[2,6-bis[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[2,6-bis[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
• PubChem CID: 155446760
• Molecular Formula: C56H34F12N16O10
• Molecular Weight: 1318.97 g/mol
• Exact Mass: 1318.25
• IUPAC Name: 4-[4-[4-[4-[[2,6-bis[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
• SMILES: O=C(NCCCCNC(=O)c1cc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1)c1cc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1
• InChI: InChI=1S/C56H34F12N16O10/c57-53(58,59)35-17-27(3-7-31(35)49(87)88)81-21-43(73-77-81)39-13-25(14-40(71-39)44-22-82(78-74-44)28-4-8-32(50(89)90)36(18-28)54(60,61)62)47(85)69-11-1-2-12-70-48(86)26-15-41(45-23-83(79-75-45)29-5-9-33(51(91)92)37(19-29)55(63,64)65)72-42(16-26)46-24-84(80-76-46)30-6-10-34(52(93)94)38(20-30)56(66,67)68/h3-10,13-24H,1-2,11-12H2,(H,69,85)(H,70,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)
• InChIKey: GVKRKZPHZHVQEL-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 356.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1318.97
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[2,6-bis[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?

The IUPAC name of 4-[4-[4-[4-[[2,6-bis[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 155446760) is 4-[4-[4-[4-[[2,6-bis[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 4-[4-[4-[4-[[2,6-bis[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?

The canonical SMILES for 4-[4-[4-[4-[[2,6-bis[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is O=C(NCCCCNC(=O)c1cc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1)c1cc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1.

What is the InChIKey of 4-[4-[4-[4-[[2,6-bis[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?

The InChIKey is GVKRKZPHZHVQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34F12N16O10/c57-53(58,59)35-17-27(3-7-31(35)49(87)88)81-21-43(73-77-81)39-13-25(14-40(71-39)44-22-82(78-74-44)28-4-8-32(50(89)90)36(18-28)54(60,61)62)47(85)69-11-1-2-12-70-48(86)26-15-41(45-23-83(79-75-45)29-5-9-33(51(91)92)37(19-29)55(63,64)65)72-42(16-26)46-24-84(80-76-46)30-6-10-34(52(93)94)38(20-30)56(66,67)68/h3-10,13-24H,1-2,11-12H2,(H,69,85)(H,70,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94).

What are the key properties of 4-[4-[4-[4-[[2,6-bis[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?

4-[4-[4-[4-[[2,6-bis[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 1318.97 g/mol, XLogP of 9.28, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[2,6-bis[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155446760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).