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

C31H24ClF3N8O3 — CID 58047824

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

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[(4-methoxyphenyl)methyl]-3-methylbenzamide (PubChem CID 58047824) has the molecular formula C31H24ClF3N8O3 and a molecular weight of 649.03 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-N-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-3-methylbenzamide
• PubChem CID: 58047824
• Molecular Formula: C31H24ClF3N8O3
• Molecular Weight: 649.03 g/mol
• Exact Mass: 648.16
• IUPAC Name: 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[(4-methoxyphenyl)methyl]-3-methylbenzamide
• SMILES: COc1ccc(CNC(=O)c2cc(C#N)cc(C)c2CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ccccc2Cl)cc1
• InChI: InChI=1S/C31H24ClF3N8O3/c1-18-11-20(15-36)12-24(29(45)37-16-19-7-9-22(46-2)10-8-19)23(18)14-28(44)27-13-21(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: STWHSJJXPRXEDO-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 140.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.03
LogP ≤ 5	5.12
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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-3-methylbenzamide (CID 58047824) is 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-3-methylbenzamide is COc1ccc(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-N-[(4-methoxyphenyl)methyl]-3-methylbenzamide?

The InChIKey is STWHSJJXPRXEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF3N8O3/c1-18-11-20(15-36)12-24(29(45)37-16-19-7-9-22(46-2)10-8-19)23(18)14-28(44)27-13-21(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-N-[(4-methoxyphenyl)methyl]-3-methylbenzamide?

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[(4-methoxyphenyl)methyl]-3-methylbenzamide has a molecular weight of 649.03 g/mol, XLogP of 5.12, 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-N-[(4-methoxyphenyl)methyl]-3-methylbenzamide is sourced from PubChem (CID 58047824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).