1-[2-fluoro-4-[4-[(2-fluorophenoxy)methyl]-2-oxo-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C26H23F5N6O3 — CID 118622582

About 1-[2-fluoro-4-[4-[(2-fluorophenoxy)methyl]-2-oxo-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[2-fluoro-4-[4-[(2-fluorophenoxy)methyl]-2-oxo-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118622582) has the molecular formula C26H23F5N6O3 and a molecular weight of 562.50 g/mol. Its IUPAC name is 1-[2-fluoro-4-[4-[(2-fluorophenoxy)methyl]-2-oxo-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[4-[(2-fluorophenoxy)methyl]-2-oxo-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• PubChem CID: 118622582
• Molecular Formula: C26H23F5N6O3
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.18
• IUPAC Name: 1-[2-fluoro-4-[4-[(2-fluorophenoxy)methyl]-2-oxo-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• SMILES: O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CC(F)CCn2ccc(COc3ccccc3F)cc2=O)nn1
• InChI: InChI=1S/C26H23F5N6O3/c27-19(7-10-36-9-6-17(11-24(36)38)16-40-23-4-2-1-3-21(23)28)14-37-15-22(34-35-37)25(39)33-13-20-12-18(5-8-32-20)26(29,30)31/h1-6,8-9,11-12,15,19H,7,10,13-14,16H2,(H,33,39)
• InChIKey: PISFQEFOZULGHJ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[4-[(2-fluorophenoxy)methyl]-2-oxo-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[2-fluoro-4-[4-[(2-fluorophenoxy)methyl]-2-oxo-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118622582) is 1-[2-fluoro-4-[4-[(2-fluorophenoxy)methyl]-2-oxo-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[2-fluoro-4-[4-[(2-fluorophenoxy)methyl]-2-oxo-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[2-fluoro-4-[4-[(2-fluorophenoxy)methyl]-2-oxo-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CC(F)CCn2ccc(COc3ccccc3F)cc2=O)nn1.

What is the InChIKey of 1-[2-fluoro-4-[4-[(2-fluorophenoxy)methyl]-2-oxo-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The InChIKey is PISFQEFOZULGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N6O3/c27-19(7-10-36-9-6-17(11-24(36)38)16-40-23-4-2-1-3-21(23)28)14-37-15-22(34-35-37)25(39)33-13-20-12-18(5-8-32-20)26(29,30)31/h1-6,8-9,11-12,15,19H,7,10,13-14,16H2,(H,33,39).

What are the key properties of 1-[2-fluoro-4-[4-[(2-fluorophenoxy)methyl]-2-oxo-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

1-[2-fluoro-4-[4-[(2-fluorophenoxy)methyl]-2-oxo-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 562.50 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[4-[(2-fluorophenoxy)methyl]-2-oxo-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).