2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(5-fluoro-3-pyridinyl)benzamide

C26H19ClF4N8O3 — CID 155165871

About 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(5-fluoro-3-pyridinyl)benzamide

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(5-fluoro-3-pyridinyl)benzamide (PubChem CID 155165871) has the molecular formula C26H19ClF4N8O3 and a molecular weight of 602.94 g/mol. Its IUPAC name is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(5-fluoro-3-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(5-fluoro-3-pyridinyl)benzamide
• PubChem CID: 155165871
• Molecular Formula: C26H19ClF4N8O3
• Molecular Weight: 602.94 g/mol
• Exact Mass: 602.12
• IUPAC Name: 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(5-fluoro-3-pyridinyl)benzamide
• SMILES: O=C(Nc1cncc(F)c1)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C26H19ClF4N8O3/c27-16-7-5-15(6-8-16)23-36-38(25(42)37(23)12-21(40)26(29,30)31)13-22-33-14-39(35-22)20-4-2-1-3-19(20)24(41)34-18-9-17(28)10-32-11-18/h1-11,14,21,40H,12-13H2,(H,34,41)
• InChIKey: HLWUJIMNGCVYRM-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 132.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.94
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(5-fluoro-3-pyridinyl)benzamide?

The IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(5-fluoro-3-pyridinyl)benzamide (CID 155165871) is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(5-fluoro-3-pyridinyl)benzamide.

What is the SMILES notation for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(5-fluoro-3-pyridinyl)benzamide?

The canonical SMILES for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(5-fluoro-3-pyridinyl)benzamide is O=C(Nc1cncc(F)c1)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1.

What is the InChIKey of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(5-fluoro-3-pyridinyl)benzamide?

The InChIKey is HLWUJIMNGCVYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF4N8O3/c27-16-7-5-15(6-8-16)23-36-38(25(42)37(23)12-21(40)26(29,30)31)13-22-33-14-39(35-22)20-4-2-1-3-19(20)24(41)34-18-9-17(28)10-32-11-18/h1-11,14,21,40H,12-13H2,(H,34,41).

What are the key properties of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(5-fluoro-3-pyridinyl)benzamide?

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(5-fluoro-3-pyridinyl)benzamide has a molecular weight of 602.94 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(5-fluoro-3-pyridinyl)benzamide is sourced from PubChem (CID 155165871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).