2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide

C22H17ClF8N6O — CID 146927096

About 2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide

2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (PubChem CID 146927096) has the molecular formula C22H17ClF8N6O and a molecular weight of 568.86 g/mol. Its IUPAC name is 2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
• PubChem CID: 146927096
• Molecular Formula: C22H17ClF8N6O
• Molecular Weight: 568.86 g/mol
• Exact Mass: 568.10
• IUPAC Name: 2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
• SMILES: Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NCCCCC#N)c2)cn1
• InChI: InChI=1S/C22H17ClF8N6O/c1-36-19(16(21(26,27)28)17(35-36)20(24,25)22(29,30)31)37-11-13(10-34-37)12-5-6-15(23)14(9-12)18(38)33-8-4-2-3-7-32/h5-6,9-11H,2-4,8H2,1H3,(H,33,38)
• InChIKey: AEHCYLYIAKHHLG-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 88.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.86
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?

The IUPAC name of 2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (CID 146927096) is 2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.

What is the SMILES notation for 2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?

The canonical SMILES for 2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NCCCCC#N)c2)cn1.

What is the InChIKey of 2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?

The InChIKey is AEHCYLYIAKHHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF8N6O/c1-36-19(16(21(26,27)28)17(35-36)20(24,25)22(29,30)31)37-11-13(10-34-37)12-5-6-15(23)14(9-12)18(38)33-8-4-2-3-7-32/h5-6,9-11H,2-4,8H2,1H3,(H,33,38).

What are the key properties of 2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?

2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide has a molecular weight of 568.86 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 146927096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).