1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C25H26F3N9O3 — CID 118640282

About 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118640282) has the molecular formula C25H26F3N9O3 and a molecular weight of 557.54 g/mol. Its IUPAC name is 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 118640282
• Molecular Formula: C25H26F3N9O3
• Molecular Weight: 557.54 g/mol
• Exact Mass: 557.21
• IUPAC Name: 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: Cc1ccc(CNC(=O)c2cn(CCCCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)nn2)cn1
• InChI: InChI=1S/C25H26F3N9O3/c1-17-7-8-19(13-29-17)14-31-24(39)22-16-37(35-33-22)10-3-2-9-36-15-21(32-34-36)23(38)30-12-18-5-4-6-20(11-18)40-25(26,27)28/h4-8,11,13,15-16H,2-3,9-10,12,14H2,1H3,(H,30,38)(H,31,39)
• InChIKey: JZESLBAXTMXNIR-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118640282) is 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is Cc1ccc(CNC(=O)c2cn(CCCCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)nn2)cn1.

What is the InChIKey of 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The InChIKey is JZESLBAXTMXNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N9O3/c1-17-7-8-19(13-29-17)14-31-24(39)22-16-37(35-33-22)10-3-2-9-36-15-21(32-34-36)23(38)30-12-18-5-4-6-20(11-18)40-25(26,27)28/h4-8,11,13,15-16H,2-3,9-10,12,14H2,1H3,(H,30,38)(H,31,39).

What are the key properties of 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 557.54 g/mol, XLogP of 2.81, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).