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

C31H22Cl2F3N7O2 — CID 58047865

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

N-[(4-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide (PubChem CID 58047865) has the molecular formula C31H22Cl2F3N7O2 and a molecular weight of 652.46 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide
• PubChem CID: 58047865
• Molecular Formula: C31H22Cl2F3N7O2
• Molecular Weight: 652.46 g/mol
• Exact Mass: 651.12
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NCc2ccc(Cl)cc2)c1CC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ccccc1Cl
• InChI: InChI=1S/C31H22Cl2F3N7O2/c1-18-10-20(14-37)11-24(30(45)38-15-19-6-8-21(32)9-7-19)23(18)13-28(44)27-12-22(16-42-17-29(39-41-42)31(34,35)36)40-43(27)26-5-3-2-4-25(26)33/h2-12,17H,13,15-16H2,1H3,(H,38,45)
• InChIKey: JTALEQXVSWPCHQ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 118.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.46
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide (CID 58047865) is N-[(4-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide is Cc1cc(C#N)cc(C(=O)NCc2ccc(Cl)cc2)c1CC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ccccc1Cl.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide?

The InChIKey is JTALEQXVSWPCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2F3N7O2/c1-18-10-20(14-37)11-24(30(45)38-15-19-6-8-21(32)9-7-19)23(18)13-28(44)27-12-22(16-42-17-29(39-41-42)31(34,35)36)40-43(27)26-5-3-2-4-25(26)33/h2-12,17H,13,15-16H2,1H3,(H,38,45).

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide?

N-[(4-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide has a molecular weight of 652.46 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide is sourced from PubChem (CID 58047865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).