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

C20H13ClF8N4O2 — CID 126498372

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

2-chloro-N-cyclopropyl-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]benzamide (PubChem CID 126498372) has the molecular formula C20H13ClF8N4O2 and a molecular weight of 528.79 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-cyclopropyl-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]benzamide
• PubChem CID: 126498372
• Molecular Formula: C20H13ClF8N4O2
• Molecular Weight: 528.79 g/mol
• Exact Mass: 528.06
• IUPAC Name: 2-chloro-N-cyclopropyl-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]benzamide
• SMILES: Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-c1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)on1
• InChI: InChI=1S/C20H13ClF8N4O2/c1-33-15(14(19(24,25)26)16(31-33)18(22,23)20(27,28)29)12-7-13(35-32-12)8-2-5-11(21)10(6-8)17(34)30-9-3-4-9/h2,5-7,9H,3-4H2,1H3,(H,30,34)
• InChIKey: RINPCBQHISEBRK-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.79
LogP ≤ 5	5.96
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-cyclopropyl-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]benzamide?

The IUPAC name of 2-chloro-N-cyclopropyl-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]benzamide (CID 126498372) is 2-chloro-N-cyclopropyl-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]benzamide.

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

The canonical SMILES for 2-chloro-N-cyclopropyl-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]benzamide is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-c1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)on1.

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

The InChIKey is RINPCBQHISEBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF8N4O2/c1-33-15(14(19(24,25)26)16(31-33)18(22,23)20(27,28)29)12-7-13(35-32-12)8-2-5-11(21)10(6-8)17(34)30-9-3-4-9/h2,5-7,9H,3-4H2,1H3,(H,30,34).

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

2-chloro-N-cyclopropyl-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]benzamide has a molecular weight of 528.79 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-cyclopropyl-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]benzamide is sourced from PubChem (CID 126498372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).