2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide

C26H20ClF3N8O3 — CID 58047825

About 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide (PubChem CID 58047825) has the molecular formula C26H20ClF3N8O3 and a molecular weight of 584.95 g/mol. Its IUPAC name is 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide.

Molecular Properties

• Compound Name: 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide
• PubChem CID: 58047825
• Molecular Formula: C26H20ClF3N8O3
• Molecular Weight: 584.95 g/mol
• Exact Mass: 584.13
• IUPAC Name: 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC2COC2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl
• InChI: InChI=1S/C26H20ClF3N8O3/c1-14-6-15(10-31)7-19(24(40)32-17-12-41-13-17)18(14)9-23(39)22-8-16(11-37-35-25(33-36-37)26(28,29)30)34-38(22)21-5-3-2-4-20(21)27/h2-8,17H,9,11-13H2,1H3,(H,32,40)
• InChIKey: HZJHGLLVDIHPJD-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 140.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.95
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide?

The IUPAC name of 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide (CID 58047825) is 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide.

What is the SMILES notation for 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide?

The canonical SMILES for 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide is Cc1cc(C#N)cc(C(=O)NC2COC2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl.

What is the InChIKey of 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide?

The InChIKey is HZJHGLLVDIHPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N8O3/c1-14-6-15(10-31)7-19(24(40)32-17-12-41-13-17)18(14)9-23(39)22-8-16(11-37-35-25(33-36-37)26(28,29)30)34-38(22)21-5-3-2-4-20(21)27/h2-8,17H,9,11-13H2,1H3,(H,32,40).

What are the key properties of 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide?

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide has a molecular weight of 584.95 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 58047825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).