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

C27H22ClF3N8O4S — CID 58047888

About 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-(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-(1,1-dioxothiolan-3-yl)-3-methylbenzamide (PubChem CID 58047888) has the molecular formula C27H22ClF3N8O4S and a molecular weight of 647.04 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-(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-(1,1-dioxothiolan-3-yl)-3-methylbenzamide
• PubChem CID: 58047888
• Molecular Formula: C27H22ClF3N8O4S
• Molecular Weight: 647.04 g/mol
• Exact Mass: 646.11
• IUPAC Name: 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-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-c1ccccc1Cl
• InChI: InChI=1S/C27H22ClF3N8O4S/c1-15-8-16(12-32)9-20(25(41)33-17-6-7-44(42,43)14-17)19(15)11-24(40)23-10-18(13-38-36-26(34-37-38)27(29,30)31)35-39(23)22-5-3-2-4-21(22)28/h2-5,8-10,17H,6-7,11,13-14H2,1H3,(H,33,41)
• InChIKey: ZMKODOIYLLWOPP-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 165.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.04
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(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-(1,1-dioxothiolan-3-yl)-3-methylbenzamide (CID 58047888) is 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-(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-(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-(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-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-(1,1-dioxothiolan-3-yl)-3-methylbenzamide?

The InChIKey is ZMKODOIYLLWOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N8O4S/c1-15-8-16(12-32)9-20(25(41)33-17-6-7-44(42,43)14-17)19(15)11-24(40)23-10-18(13-38-36-26(34-37-38)27(29,30)31)35-39(23)22-5-3-2-4-21(22)28/h2-5,8-10,17H,6-7,11,13-14H2,1H3,(H,33,41).

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-(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-(1,1-dioxothiolan-3-yl)-3-methylbenzamide has a molecular weight of 647.04 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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-(1,1-dioxothiolan-3-yl)-3-methylbenzamide is sourced from PubChem (CID 58047888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).