5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide

C26H19Cl2F3N8O3 — CID 58047892

About 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide

5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide (PubChem CID 58047892) has the molecular formula C26H19Cl2F3N8O3 and a molecular weight of 619.39 g/mol. Its IUPAC name is 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide.

Molecular Properties

• Compound Name: 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide
• PubChem CID: 58047892
• Molecular Formula: C26H19Cl2F3N8O3
• Molecular Weight: 619.39 g/mol
• Exact Mass: 618.09
• IUPAC Name: 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-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-c1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H19Cl2F3N8O3/c1-13-5-14(9-32)6-18(24(41)33-16-11-42-12-16)17(13)8-22(40)21-7-15(10-38-36-25(34-37-38)26(29,30)31)35-39(21)23-19(27)3-2-4-20(23)28/h2-7,16H,8,10-12H2,1H3,(H,33,41)
• InChIKey: VHNRTQBDOYNLCJ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 140.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.39
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide?

The IUPAC name of 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide (CID 58047892) is 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide.

What is the SMILES notation for 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide?

The canonical SMILES for 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-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-c1c(Cl)cccc1Cl.

What is the InChIKey of 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide?

The InChIKey is VHNRTQBDOYNLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2F3N8O3/c1-13-5-14(9-32)6-18(24(41)33-16-11-42-12-16)17(13)8-22(40)21-7-15(10-38-36-25(34-37-38)26(29,30)31)35-39(21)23-19(27)3-2-4-20(23)28/h2-7,16H,8,10-12H2,1H3,(H,33,41).

What are the key properties of 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide?

5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide has a molecular weight of 619.39 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 58047892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).