N-[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]-3-pyridinyl]-2-methoxyacetamide

C22H20ClF3N8O4 — CID 155165503

About N-[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]-3-pyridinyl]-2-methoxyacetamide

N-[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]-3-pyridinyl]-2-methoxyacetamide (PubChem CID 155165503) has the molecular formula C22H20ClF3N8O4 and a molecular weight of 552.90 g/mol. Its IUPAC name is N-[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]-3-pyridinyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[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]-3-pyridinyl]-2-methoxyacetamide
• PubChem CID: 155165503
• Molecular Formula: C22H20ClF3N8O4
• Molecular Weight: 552.90 g/mol
• Exact Mass: 552.12
• IUPAC Name: N-[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]-3-pyridinyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1cccnc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C22H20ClF3N8O4/c1-38-11-18(36)29-15-3-2-8-27-20(15)34-12-28-17(30-34)10-33-21(37)32(9-16(35)22(24,25)26)19(31-33)13-4-6-14(23)7-5-13/h2-8,12,16,35H,9-11H2,1H3,(H,29,36)
• InChIKey: DFVOHMSJALEVDY-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 141.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.90
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[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]-3-pyridinyl]-2-methoxyacetamide?

The IUPAC name of N-[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]-3-pyridinyl]-2-methoxyacetamide (CID 155165503) is N-[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]-3-pyridinyl]-2-methoxyacetamide.

What is the SMILES notation for N-[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]-3-pyridinyl]-2-methoxyacetamide?

The canonical SMILES for N-[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]-3-pyridinyl]-2-methoxyacetamide is COCC(=O)Nc1cccnc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1.

What is the InChIKey of N-[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]-3-pyridinyl]-2-methoxyacetamide?

The InChIKey is DFVOHMSJALEVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N8O4/c1-38-11-18(36)29-15-3-2-8-27-20(15)34-12-28-17(30-34)10-33-21(37)32(9-16(35)22(24,25)26)19(31-33)13-4-6-14(23)7-5-13/h2-8,12,16,35H,9-11H2,1H3,(H,29,36).

What are the key properties of N-[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]-3-pyridinyl]-2-methoxyacetamide?

N-[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]-3-pyridinyl]-2-methoxyacetamide has a molecular weight of 552.90 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-3-pyridinyl]-2-methoxyacetamide is sourced from PubChem (CID 155165503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).