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

C30H22ClF3N8O2 — CID 58047763

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

N-benzyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide (PubChem CID 58047763) has the molecular formula C30H22ClF3N8O2 and a molecular weight of 619.01 g/mol. Its IUPAC name is N-benzyl-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-benzyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide
• PubChem CID: 58047763
• Molecular Formula: C30H22ClF3N8O2
• Molecular Weight: 619.01 g/mol
• Exact Mass: 618.15
• IUPAC Name: N-benzyl-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)NCc2ccccc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl
• InChI: InChI=1S/C30H22ClF3N8O2/c1-18-11-20(15-35)12-23(28(44)36-16-19-7-3-2-4-8-19)22(18)14-27(43)26-13-21(17-41-39-29(37-40-41)30(32,33)34)38-42(26)25-10-6-5-9-24(25)31/h2-13H,14,16-17H2,1H3,(H,36,44)
• InChIKey: USBULRWPHUBDAG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 131.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.01
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-benzyl-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-benzyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide (CID 58047763) is N-benzyl-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-benzyl-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-benzyl-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)NCc2ccccc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl.

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

The InChIKey is USBULRWPHUBDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF3N8O2/c1-18-11-20(15-35)12-23(28(44)36-16-19-7-3-2-4-8-19)22(18)14-27(43)26-13-21(17-41-39-29(37-40-41)30(32,33)34)38-42(26)25-10-6-5-9-24(25)31/h2-13H,14,16-17H2,1H3,(H,36,44).

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

N-benzyl-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 619.01 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-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 58047763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).