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-(2-fluorocyclopropyl)benzamide

C24H20ClF4N7O3 — CID 155165536

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-(2-fluorocyclopropyl)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-(2-fluorocyclopropyl)benzamide (PubChem CID 155165536) has the molecular formula C24H20ClF4N7O3 and a molecular weight of 565.92 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-(2-fluorocyclopropyl)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-(2-fluorocyclopropyl)benzamide
• PubChem CID: 155165536
• Molecular Formula: C24H20ClF4N7O3
• Molecular Weight: 565.92 g/mol
• Exact Mass: 565.13
• 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-(2-fluorocyclopropyl)benzamide
• SMILES: O=C(NC1CC1F)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C24H20ClF4N7O3/c25-14-7-5-13(6-8-14)21-33-35(23(39)34(21)10-19(37)24(27,28)29)11-20-30-12-36(32-20)18-4-2-1-3-15(18)22(38)31-17-9-16(17)26/h1-8,12,16-17,19,37H,9-11H2,(H,31,38)
• InChIKey: GDNQPTHHDQNLHN-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 119.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.92
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(2-fluorocyclopropyl)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-(2-fluorocyclopropyl)benzamide (CID 155165536) 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-(2-fluorocyclopropyl)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-(2-fluorocyclopropyl)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-(2-fluorocyclopropyl)benzamide is O=C(NC1CC1F)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-(2-fluorocyclopropyl)benzamide?

The InChIKey is GDNQPTHHDQNLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF4N7O3/c25-14-7-5-13(6-8-14)21-33-35(23(39)34(21)10-19(37)24(27,28)29)11-20-30-12-36(32-20)18-4-2-1-3-15(18)22(38)31-17-9-16(17)26/h1-8,12,16-17,19,37H,9-11H2,(H,31,38).

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-(2-fluorocyclopropyl)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-(2-fluorocyclopropyl)benzamide has a molecular weight of 565.92 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-(2-fluorocyclopropyl)benzamide is sourced from PubChem (CID 155165536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).