2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thian-4-yl)benzamide

C28H24ClF3N8O2S — CID 58047696

About 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thian-4-yl)benzamide

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thian-4-yl)benzamide (PubChem CID 58047696) has the molecular formula C28H24ClF3N8O2S and a molecular weight of 629.07 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-(thian-4-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-(thian-4-yl)benzamide
• PubChem CID: 58047696
• Molecular Formula: C28H24ClF3N8O2S
• Molecular Weight: 629.07 g/mol
• Exact Mass: 628.14
• IUPAC Name: 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thian-4-yl)benzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC2CCSCC2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl
• InChI: InChI=1S/C28H24ClF3N8O2S/c1-16-10-17(14-33)11-21(26(42)34-18-6-8-43-9-7-18)20(16)13-25(41)24-12-19(15-39-37-27(35-38-39)28(30,31)32)36-40(24)23-5-3-2-4-22(23)29/h2-5,10-12,18H,6-9,13,15H2,1H3,(H,34,42)
• InChIKey: OIJMKHGHEREUKS-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 131.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.07
LogP ≤ 5	4.81
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-(thian-4-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-(thian-4-yl)benzamide (CID 58047696) is 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thian-4-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-(thian-4-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-(thian-4-yl)benzamide is Cc1cc(C#N)cc(C(=O)NC2CCSCC2)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-(thian-4-yl)benzamide?

The InChIKey is OIJMKHGHEREUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N8O2S/c1-16-10-17(14-33)11-21(26(42)34-18-6-8-43-9-7-18)20(16)13-25(41)24-12-19(15-39-37-27(35-38-39)28(30,31)32)36-40(24)23-5-3-2-4-22(23)29/h2-5,10-12,18H,6-9,13,15H2,1H3,(H,34,42).

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-(thian-4-yl)benzamide?

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thian-4-yl)benzamide has a molecular weight of 629.07 g/mol, XLogP of 4.81, 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-(thian-4-yl)benzamide is sourced from PubChem (CID 58047696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).