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

C27H21Cl2F3N8O4S — CID 58047833

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

5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide (PubChem CID 58047833) has the molecular formula C27H21Cl2F3N8O4S and a molecular weight of 681.48 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]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide.

Molecular Properties

• Compound Name: 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide
• PubChem CID: 58047833
• Molecular Formula: C27H21Cl2F3N8O4S
• Molecular Weight: 681.48 g/mol
• Exact Mass: 680.07
• IUPAC Name: 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC2CCS(=O)(=O)C2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1c(Cl)cccc1Cl
• InChI: InChI=1S/C27H21Cl2F3N8O4S/c1-14-7-15(11-33)8-19(25(42)34-16-5-6-45(43,44)13-16)18(14)10-23(41)22-9-17(12-39-37-26(35-38-39)27(30,31)32)36-40(22)24-20(28)3-2-4-21(24)29/h2-4,7-9,16H,5-6,10,12-13H2,1H3,(H,34,42)
• InChIKey: RRNJLOLFVAEZLZ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 165.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.48
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide?

The IUPAC name of 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide (CID 58047833) is 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide.

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]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide?

The canonical SMILES for 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide is Cc1cc(C#N)cc(C(=O)NC2CCS(=O)(=O)C2)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]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide?

The InChIKey is RRNJLOLFVAEZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2F3N8O4S/c1-14-7-15(11-33)8-19(25(42)34-16-5-6-45(43,44)13-16)18(14)10-23(41)22-9-17(12-39-37-26(35-38-39)27(30,31)32)36-40(22)24-20(28)3-2-4-21(24)29/h2-4,7-9,16H,5-6,10,12-13H2,1H3,(H,34,42).

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]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide?

5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide has a molecular weight of 681.48 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide is sourced from PubChem (CID 58047833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).