2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbenzamide

C27H22ClF3N8O5S — CID 58047878

About 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbenzamide

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbenzamide (PubChem CID 58047878) has the molecular formula C27H22ClF3N8O5S and a molecular weight of 663.04 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-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbenzamide.

Molecular Properties

• Compound Name: 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbenzamide
• PubChem CID: 58047878
• Molecular Formula: C27H22ClF3N8O5S
• Molecular Weight: 663.04 g/mol
• Exact Mass: 662.11
• IUPAC Name: 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbenzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC2CS(=O)(=O)CC2O)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl
• InChI: InChI=1S/C27H22ClF3N8O5S/c1-14-6-15(10-32)7-18(25(42)33-20-12-45(43,44)13-24(20)41)17(14)9-23(40)22-8-16(11-38-36-26(34-37-38)27(29,30)31)35-39(22)21-5-3-2-4-19(21)28/h2-8,20,24,41H,9,11-13H2,1H3,(H,33,42)
• InChIKey: XCQWLUMCBCXZFJ-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 185.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.04
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbenzamide?

The IUPAC name of 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbenzamide (CID 58047878) is 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbenzamide.

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-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbenzamide?

The canonical SMILES for 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbenzamide is Cc1cc(C#N)cc(C(=O)NC2CS(=O)(=O)CC2O)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-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbenzamide?

The InChIKey is XCQWLUMCBCXZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N8O5S/c1-14-6-15(10-32)7-18(25(42)33-20-12-45(43,44)13-24(20)41)17(14)9-23(40)22-8-16(11-38-36-26(34-37-38)27(29,30)31)35-39(22)21-5-3-2-4-19(21)28/h2-8,20,24,41H,9,11-13H2,1H3,(H,33,42).

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-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbenzamide?

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbenzamide has a molecular weight of 663.04 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbenzamide is sourced from PubChem (CID 58047878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).