1-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C25H23F6N9O3 — CID 139451684

About 1-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 139451684) has the molecular formula C25H23F6N9O3 and a molecular weight of 611.51 g/mol. Its IUPAC name is 1-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 139451684
• Molecular Formula: C25H23F6N9O3
• Molecular Weight: 611.51 g/mol
• Exact Mass: 611.18
• IUPAC Name: 1-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCN(Cc2ccc(C(F)(F)F)cn2)C(=O)c2cn[nH]n2)nn1
• InChI: InChI=1S/C25H23F6N9O3/c26-24(27,28)17-6-7-18(32-12-17)14-39(23(42)20-13-34-37-35-20)8-1-2-9-40-15-21(36-38-40)22(41)33-11-16-4-3-5-19(10-16)43-25(29,30)31/h3-7,10,12-13,15H,1-2,8-9,11,14H2,(H,33,41)(H,34,35,37)
• InChIKey: WLIBZONVHWKGGR-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 143.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.51
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 139451684) is 1-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCN(Cc2ccc(C(F)(F)F)cn2)C(=O)c2cn[nH]n2)nn1.

What is the InChIKey of 1-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The InChIKey is WLIBZONVHWKGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N9O3/c26-24(27,28)17-6-7-18(32-12-17)14-39(23(42)20-13-34-37-35-20)8-1-2-9-40-15-21(36-38-40)22(41)33-11-16-4-3-5-19(10-16)43-25(29,30)31/h3-7,10,12-13,15H,1-2,8-9,11,14H2,(H,33,41)(H,34,35,37).

What are the key properties of 1-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

1-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 611.51 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 139451684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).