4-[4-[3-[4-[[2-[1-(4-carboxy-3-methylphenyl)triazol-4-yl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-5-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]-2-methylbenzoic acid

C57H41F6N15O10 — CID 164949866

About 4-[4-[3-[4-[[2-[1-(4-carboxy-3-methylphenyl)triazol-4-yl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-5-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]-2-methylbenzoic acid

4-[4-[3-[4-[[2-[1-(4-carboxy-3-methylphenyl)triazol-4-yl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-5-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]-2-methylbenzoic acid (PubChem CID 164949866) has the molecular formula C57H41F6N15O10 and a molecular weight of 1210.04 g/mol. Its IUPAC name is 4-[4-[3-[4-[[2-[1-(4-carboxy-3-methylphenyl)triazol-4-yl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-5-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[4-[[2-[1-(4-carboxy-3-methylphenyl)triazol-4-yl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-5-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]-2-methylbenzoic acid
• PubChem CID: 164949866
• Molecular Formula: C57H41F6N15O10
• Molecular Weight: 1210.04 g/mol
• Exact Mass: 1209.31
• IUPAC Name: 4-[4-[3-[4-[[2-[1-(4-carboxy-3-methylphenyl)triazol-4-yl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-5-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]-2-methylbenzoic acid
• SMILES: Cc1cc(-n2cc(-c3cc(C(=O)NCCCCNC(=O)c4cc(-c5cn(-c6ccc(C(=O)O)c(C)c6)nn5)nc(-c5cn(-c6ccc(C(=O)O)c(C(F)(F)F)c6)nn5)c4)cc(-c4cn(-c5ccc(C(=O)O)c(C(F)(F)F)c5)nn4)c3)nn2)ccc1C(=O)O
• InChI: InChI=1S/C57H41F6N15O10/c1-28-15-34(5-9-38(28)52(81)82)75-24-46(67-71-75)30-17-31(47-25-76(72-68-47)36-7-11-40(54(85)86)42(22-36)56(58,59)60)19-32(18-30)50(79)64-13-3-4-14-65-51(80)33-20-44(48-26-77(73-69-48)35-6-10-39(53(83)84)29(2)16-35)66-45(21-33)49-27-78(74-70-49)37-8-12-41(55(87)88)43(23-37)57(61,62)63/h5-12,15-27H,3-4,13-14H2,1-2H3,(H,64,79)(H,65,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)
• InChIKey: AJLYTPWMVRSFMU-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 343.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1210.04
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-[[2-[1-(4-carboxy-3-methylphenyl)triazol-4-yl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-5-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]-2-methylbenzoic acid?

The IUPAC name of 4-[4-[3-[4-[[2-[1-(4-carboxy-3-methylphenyl)triazol-4-yl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-5-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]-2-methylbenzoic acid (CID 164949866) is 4-[4-[3-[4-[[2-[1-(4-carboxy-3-methylphenyl)triazol-4-yl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-5-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[4-[3-[4-[[2-[1-(4-carboxy-3-methylphenyl)triazol-4-yl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-5-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]-2-methylbenzoic acid?

The canonical SMILES for 4-[4-[3-[4-[[2-[1-(4-carboxy-3-methylphenyl)triazol-4-yl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-5-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]-2-methylbenzoic acid is Cc1cc(-n2cc(-c3cc(C(=O)NCCCCNC(=O)c4cc(-c5cn(-c6ccc(C(=O)O)c(C)c6)nn5)nc(-c5cn(-c6ccc(C(=O)O)c(C(F)(F)F)c6)nn5)c4)cc(-c4cn(-c5ccc(C(=O)O)c(C(F)(F)F)c5)nn4)c3)nn2)ccc1C(=O)O.

What is the InChIKey of 4-[4-[3-[4-[[2-[1-(4-carboxy-3-methylphenyl)triazol-4-yl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-5-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]-2-methylbenzoic acid?

The InChIKey is AJLYTPWMVRSFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41F6N15O10/c1-28-15-34(5-9-38(28)52(81)82)75-24-46(67-71-75)30-17-31(47-25-76(72-68-47)36-7-11-40(54(85)86)42(22-36)56(58,59)60)19-32(18-30)50(79)64-13-3-4-14-65-51(80)33-20-44(48-26-77(73-69-48)35-6-10-39(53(83)84)29(2)16-35)66-45(21-33)49-27-78(74-70-49)37-8-12-41(55(87)88)43(23-37)57(61,62)63/h5-12,15-27H,3-4,13-14H2,1-2H3,(H,64,79)(H,65,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88).

What are the key properties of 4-[4-[3-[4-[[2-[1-(4-carboxy-3-methylphenyl)triazol-4-yl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-5-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]-2-methylbenzoic acid?

4-[4-[3-[4-[[2-[1-(4-carboxy-3-methylphenyl)triazol-4-yl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-5-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]-2-methylbenzoic acid has a molecular weight of 1210.04 g/mol, XLogP of 8.46, 19 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-[[2-[1-(4-carboxy-3-methylphenyl)triazol-4-yl]-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-5-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 164949866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).