2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[(4-methylphenyl)methyl]benzamide

C31H24ClF3N8O2 — CID 58047777

About 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[(4-methylphenyl)methyl]benzamide

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 58047777) has the molecular formula C31H24ClF3N8O2 and a molecular weight of 633.03 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-[(4-methylphenyl)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-[(4-methylphenyl)methyl]benzamide
• PubChem CID: 58047777
• Molecular Formula: C31H24ClF3N8O2
• Molecular Weight: 633.03 g/mol
• Exact Mass: 632.17
• IUPAC Name: 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[(4-methylphenyl)methyl]benzamide
• SMILES: Cc1ccc(CNC(=O)c2cc(C#N)cc(C)c2CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ccccc2Cl)cc1
• InChI: InChI=1S/C31H24ClF3N8O2/c1-18-7-9-20(10-8-18)16-37-29(45)24-12-21(15-36)11-19(2)23(24)14-28(44)27-13-22(17-42-40-30(38-41-42)31(33,34)35)39-43(27)26-6-4-3-5-25(26)32/h3-13H,14,16-17H2,1-2H3,(H,37,45)
• InChIKey: RZERORHEQHHAKZ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 131.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.03
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(4-methylphenyl)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-[(4-methylphenyl)methyl]benzamide (CID 58047777) is 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[(4-methylphenyl)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-[(4-methylphenyl)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-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2cc(C#N)cc(C)c2CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ccccc2Cl)cc1.

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-[(4-methylphenyl)methyl]benzamide?

The InChIKey is RZERORHEQHHAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF3N8O2/c1-18-7-9-20(10-8-18)16-37-29(45)24-12-21(15-36)11-19(2)23(24)14-28(44)27-13-22(17-42-40-30(38-41-42)31(33,34)35)39-43(27)26-6-4-3-5-25(26)32/h3-13H,14,16-17H2,1-2H3,(H,37,45).

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-[(4-methylphenyl)methyl]benzamide?

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 633.03 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 58047777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).