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

C31H22ClF5N8O3 — CID 58047733

About 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide (PubChem CID 58047733) has the molecular formula C31H22ClF5N8O3 and a molecular weight of 685.01 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-[[3-(difluoromethoxy)phenyl]methyl]-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-[[3-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide
• PubChem CID: 58047733
• Molecular Formula: C31H22ClF5N8O3
• Molecular Weight: 685.01 g/mol
• Exact Mass: 684.14
• IUPAC Name: 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NCc2cccc(OC(F)F)c2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl
• InChI: InChI=1S/C31H22ClF5N8O3/c1-17-9-19(14-38)11-23(28(47)39-15-18-5-4-6-21(10-18)48-30(33)34)22(17)13-27(46)26-12-20(16-44-42-29(40-43-44)31(35,36)37)41-45(26)25-8-3-2-7-24(25)32/h2-12,30H,13,15-16H2,1H3,(H,39,47)
• InChIKey: JMAWYBUWYZDQGP-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 140.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.01
LogP ≤ 5	5.72
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-N-[[3-(difluoromethoxy)phenyl]methyl]-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-[[3-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide (CID 58047733) is 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]-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-[[3-(difluoromethoxy)phenyl]methyl]-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-[[3-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide is Cc1cc(C#N)cc(C(=O)NCc2cccc(OC(F)F)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-[[3-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide?

The InChIKey is JMAWYBUWYZDQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClF5N8O3/c1-17-9-19(14-38)11-23(28(47)39-15-18-5-4-6-21(10-18)48-30(33)34)22(17)13-27(46)26-12-20(16-44-42-29(40-43-44)31(35,36)37)41-45(26)25-8-3-2-7-24(25)32/h2-12,30H,13,15-16H2,1H3,(H,39,47).

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-[[3-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide?

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide has a molecular weight of 685.01 g/mol, XLogP of 5.72, 11 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-N-[[3-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide is sourced from PubChem (CID 58047733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).