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

C31H20Cl2F6N8O3 — CID 58047697

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

5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 58047697) has the molecular formula C31H20Cl2F6N8O3 and a molecular weight of 737.45 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-[[2-(trifluoromethoxy)phenyl]methyl]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-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
• PubChem CID: 58047697
• Molecular Formula: C31H20Cl2F6N8O3
• Molecular Weight: 737.45 g/mol
• Exact Mass: 736.09
• 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-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NCc2ccccc2OC(F)(F)F)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1c(Cl)cccc1Cl
• InChI: InChI=1S/C31H20Cl2F6N8O3/c1-16-9-17(13-40)10-21(28(49)41-14-18-5-2-3-8-26(18)50-31(37,38)39)20(16)12-25(48)24-11-19(15-46-44-29(42-45-46)30(34,35)36)43-47(24)27-22(32)6-4-7-23(27)33/h2-11H,12,14-15H2,1H3,(H,41,49)
• InChIKey: HSVVIGIEEDWCLM-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 140.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.45
LogP ≤ 5	6.67
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-[[2-(trifluoromethoxy)phenyl]methyl]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-[[2-(trifluoromethoxy)phenyl]methyl]benzamide (CID 58047697) is 5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]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-[[2-(trifluoromethoxy)phenyl]methyl]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-[[2-(trifluoromethoxy)phenyl]methyl]benzamide is Cc1cc(C#N)cc(C(=O)NCc2ccccc2OC(F)(F)F)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-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?

The InChIKey is HSVVIGIEEDWCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Cl2F6N8O3/c1-16-9-17(13-40)10-21(28(49)41-14-18-5-2-3-8-26(18)50-31(37,38)39)20(16)12-25(48)24-11-19(15-46-44-29(42-45-46)30(34,35)36)43-47(24)27-22(32)6-4-7-23(27)33/h2-11H,12,14-15H2,1H3,(H,41,49).

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-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?

5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 737.45 g/mol, XLogP of 6.67, 10 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-[[2-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 58047697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).