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

C31H21ClF6N8O3 — CID 58047698

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

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 58047698) has the molecular formula C31H21ClF6N8O3 and a molecular weight of 703.00 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-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
• PubChem CID: 58047698
• Molecular Formula: C31H21ClF6N8O3
• Molecular Weight: 703.00 g/mol
• Exact Mass: 702.13
• IUPAC Name: 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-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-c1ccccc1Cl
• InChI: InChI=1S/C31H21ClF6N8O3/c1-17-10-18(14-39)11-22(28(48)40-15-19-6-2-5-9-27(19)49-31(36,37)38)21(17)13-26(47)25-12-20(16-45-43-29(41-44-45)30(33,34)35)42-46(25)24-8-4-3-7-23(24)32/h2-12H,13,15-16H2,1H3,(H,40,48)
• InChIKey: HUKOBGYEEFVFGH-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 140.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.00
LogP ≤ 5	6.01
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-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?

The IUPAC name of 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide (CID 58047698) is 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide.

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-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?

The canonical SMILES for 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-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-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-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?

The InChIKey is HUKOBGYEEFVFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClF6N8O3/c1-17-10-18(14-39)11-22(28(48)40-15-19-6-2-5-9-27(19)49-31(36,37)38)21(17)13-26(47)25-12-20(16-45-43-29(41-44-45)30(33,34)35)42-46(25)24-8-4-3-7-23(24)32/h2-12H,13,15-16H2,1H3,(H,40,48).

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-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 703.00 g/mol, XLogP of 6.01, 10 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-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 58047698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).