N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide

C25H25F4N9O3 — CID 118640609

About N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640609) has the molecular formula C25H25F4N9O3 and a molecular weight of 575.53 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118640609
• Molecular Formula: C25H25F4N9O3
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.20
• IUPAC Name: N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
• SMILES: Cc1ccc(CC(=O)Nc2cn(CCCCn3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1
• InChI: InChI=1S/C25H25F4N9O3/c1-16-4-5-17(12-30-16)10-23(39)32-22-15-38(36-34-22)9-3-2-8-37-14-21(33-35-37)24(40)31-13-18-11-19(6-7-20(18)26)41-25(27,28)29/h4-7,11-12,14-15H,2-3,8-10,13H2,1H3,(H,31,40)(H,32,39)
• InChIKey: FAFRHNGTIVOBOQ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	3.20
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 N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640609) is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is Cc1ccc(CC(=O)Nc2cn(CCCCn3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1.

What is the InChIKey of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The InChIKey is FAFRHNGTIVOBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N9O3/c1-16-4-5-17(12-30-16)10-23(39)32-22-15-38(36-34-22)9-3-2-8-37-14-21(33-35-37)24(40)31-13-18-11-19(6-7-20(18)26)41-25(27,28)29/h4-7,11-12,14-15H,2-3,8-10,13H2,1H3,(H,31,40)(H,32,39).

What are the key properties of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 575.53 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).