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

C30H20Cl3F3N8O2 — CID 58047852

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

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide (PubChem CID 58047852) has the molecular formula C30H20Cl3F3N8O2 and a molecular weight of 687.90 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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide
• PubChem CID: 58047852
• Molecular Formula: C30H20Cl3F3N8O2
• Molecular Weight: 687.90 g/mol
• Exact Mass: 686.07
• IUPAC Name: 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl
• InChI: InChI=1S/C30H20Cl3F3N8O2/c1-16-8-18(13-37)9-21(28(46)38-14-17-6-7-22(31)24(33)10-17)20(16)12-27(45)26-11-19(15-43-41-29(39-42-43)30(34,35)36)40-44(26)25-5-3-2-4-23(25)32/h2-11H,12,14-15H2,1H3,(H,38,46)
• InChIKey: DJVVFJIUDDNZTA-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 131.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.90
LogP ≤ 5	6.42
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-N-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide (CID 58047852) is 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide is Cc1cc(C#N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl.

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-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide?

The InChIKey is DJVVFJIUDDNZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl3F3N8O2/c1-16-8-18(13-37)9-21(28(46)38-14-17-6-7-22(31)24(33)10-17)20(16)12-27(45)26-11-19(15-43-41-29(39-42-43)30(34,35)36)40-44(26)25-5-3-2-4-23(25)32/h2-11H,12,14-15H2,1H3,(H,38,46).

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-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide?

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide has a molecular weight of 687.90 g/mol, XLogP of 6.42, 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-N-[(3,4-dichlorophenyl)methyl]-3-methylbenzamide is sourced from PubChem (CID 58047852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).