1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C26H25F3N6O4S — CID 118622544

About 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118622544) has the molecular formula C26H25F3N6O4S and a molecular weight of 574.59 g/mol. Its IUPAC name is 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 118622544
• Molecular Formula: C26H25F3N6O4S
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.16
• IUPAC Name: 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: O=C(Cc1cccs1)Nc1ccn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1
• InChI: InChI=1S/C26H25F3N6O4S/c27-26(28,29)39-20-6-3-5-18(13-20)16-30-25(38)22-17-35(33-32-22)10-2-1-9-34-11-8-19(14-24(34)37)31-23(36)15-21-7-4-12-40-21/h3-8,11-14,17H,1-2,9-10,15-16H2,(H,30,38)(H,31,36)
• InChIKey: SNWFSQZYRZIMNV-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 120.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	3.99
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-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118622544) is 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(Cc1cccs1)Nc1ccn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1.

What is the InChIKey of 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The InChIKey is SNWFSQZYRZIMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4S/c27-26(28,29)39-20-6-3-5-18(13-20)16-30-25(38)22-17-35(33-32-22)10-2-1-9-34-11-8-19(14-24(34)37)31-23(36)15-21-7-4-12-40-21/h3-8,11-14,17H,1-2,9-10,15-16H2,(H,30,38)(H,31,36).

What are the key properties of 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 574.59 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).