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-methyl-4-pyridinyl)benzamide

C27H22ClF3N8O3 — CID 155165718

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-methyl-4-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-(2-methyl-4-pyridinyl)benzamide (PubChem CID 155165718) has the molecular formula C27H22ClF3N8O3 and a molecular weight of 598.97 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-methyl-4-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-(2-methyl-4-pyridinyl)benzamide
• PubChem CID: 155165718
• Molecular Formula: C27H22ClF3N8O3
• Molecular Weight: 598.97 g/mol
• Exact Mass: 598.15
• 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-methyl-4-pyridinyl)benzamide
• SMILES: Cc1cc(NC(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)n2)ccn1
• InChI: InChI=1S/C27H22ClF3N8O3/c1-16-12-19(10-11-32-16)34-25(41)20-4-2-3-5-21(20)39-15-33-23(35-39)14-38-26(42)37(13-22(40)27(29,30)31)24(36-38)17-6-8-18(28)9-7-17/h2-12,15,22,40H,13-14H2,1H3,(H,32,34,41)
• InChIKey: ZVJXGVBFZFLUEE-UHFFFAOYSA-N
• XLogP: 3.87
• 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	598.97
LogP ≤ 5	3.87
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-(2-methyl-4-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-(2-methyl-4-pyridinyl)benzamide (CID 155165718) 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-methyl-4-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-(2-methyl-4-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-(2-methyl-4-pyridinyl)benzamide is Cc1cc(NC(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)n2)ccn1.

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-methyl-4-pyridinyl)benzamide?

The InChIKey is ZVJXGVBFZFLUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N8O3/c1-16-12-19(10-11-32-16)34-25(41)20-4-2-3-5-21(20)39-15-33-23(35-39)14-38-26(42)37(13-22(40)27(29,30)31)24(36-38)17-6-8-18(28)9-7-17/h2-12,15,22,40H,13-14H2,1H3,(H,32,34,41).

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-(2-methyl-4-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-(2-methyl-4-pyridinyl)benzamide has a molecular weight of 598.97 g/mol, XLogP of 3.87, 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-(2-methyl-4-pyridinyl)benzamide is sourced from PubChem (CID 155165718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).