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

C30H21Cl2F3N8O2 — CID 58047896

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

N-[(3-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide (PubChem CID 58047896) has the molecular formula C30H21Cl2F3N8O2 and a molecular weight of 653.45 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide
• PubChem CID: 58047896
• Molecular Formula: C30H21Cl2F3N8O2
• Molecular Weight: 653.45 g/mol
• Exact Mass: 652.11
• IUPAC Name: N-[(3-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NCc2cccc(Cl)c2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl
• InChI: InChI=1S/C30H21Cl2F3N8O2/c1-17-9-19(14-36)11-23(28(45)37-15-18-5-4-6-20(31)10-18)22(17)13-27(44)26-12-21(16-42-40-29(38-41-42)30(33,34)35)39-43(26)25-8-3-2-7-24(25)32/h2-12H,13,15-16H2,1H3,(H,37,45)
• InChIKey: DDVRDNJIWPGRLJ-UHFFFAOYSA-N
• XLogP: 5.77
• 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	653.45
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide (CID 58047896) is N-[(3-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide.

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

The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide is Cc1cc(C#N)cc(C(=O)NCc2cccc(Cl)c2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl.

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

The InChIKey is DDVRDNJIWPGRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2F3N8O2/c1-17-9-19(14-36)11-23(28(45)37-15-18-5-4-6-20(31)10-18)22(17)13-27(44)26-12-21(16-42-40-29(38-41-42)30(33,34)35)39-43(26)25-8-3-2-7-24(25)32/h2-12H,13,15-16H2,1H3,(H,37,45).

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

N-[(3-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide has a molecular weight of 653.45 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide is sourced from PubChem (CID 58047896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).