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

C22H13ClF8N4O2 — CID 118427614

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

2-chloro-N-(1-cyanocyclopropyl)-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]benzamide (PubChem CID 118427614) has the molecular formula C22H13ClF8N4O2 and a molecular weight of 552.81 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]benzamide
• PubChem CID: 118427614
• Molecular Formula: C22H13ClF8N4O2
• Molecular Weight: 552.81 g/mol
• Exact Mass: 552.06
• IUPAC Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]benzamide
• SMILES: Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-c1coc(-c2ccc(Cl)c(C(=O)NC3(C#N)CC3)c2)c1
• InChI: InChI=1S/C22H13ClF8N4O2/c1-35-16(15(21(26,27)28)17(34-35)20(24,25)22(29,30)31)11-7-14(37-8-11)10-2-3-13(23)12(6-10)18(36)33-19(9-32)4-5-19/h2-3,6-8H,4-5H2,1H3,(H,33,36)
• InChIKey: UMQWTTYJUPKJIV-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 83.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.81
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]benzamide (CID 118427614) is 2-chloro-N-(1-cyanocyclopropyl)-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]benzamide.

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

The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]benzamide is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-c1coc(-c2ccc(Cl)c(C(=O)NC3(C#N)CC3)c2)c1.

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

The InChIKey is UMQWTTYJUPKJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF8N4O2/c1-35-16(15(21(26,27)28)17(34-35)20(24,25)22(29,30)31)11-7-14(37-8-11)10-2-3-13(23)12(6-10)18(36)33-19(9-32)4-5-19/h2-3,6-8H,4-5H2,1H3,(H,33,36).

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

2-chloro-N-(1-cyanocyclopropyl)-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]benzamide has a molecular weight of 552.81 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(1-cyanocyclopropyl)-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]benzamide is sourced from PubChem (CID 118427614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).