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

C20H15ClF8N4O2 — CID 126498287

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

2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-propan-2-ylbenzamide (PubChem CID 126498287) has the molecular formula C20H15ClF8N4O2 and a molecular weight of 530.80 g/mol. Its IUPAC name is 2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-propan-2-ylbenzamide
• PubChem CID: 126498287
• Molecular Formula: C20H15ClF8N4O2
• Molecular Weight: 530.80 g/mol
• Exact Mass: 530.08
• IUPAC Name: 2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-propan-2-ylbenzamide
• SMILES: CC(C)NC(=O)c1cc(-c2cc(-c3c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn3C)no2)ccc1Cl
• InChI: InChI=1S/C20H15ClF8N4O2/c1-8(2)30-17(34)10-6-9(4-5-11(10)21)13-7-12(32-35-13)15-14(19(24,25)26)16(31-33(15)3)18(22,23)20(27,28)29/h4-8H,1-3H3,(H,30,34)
• InChIKey: ZMCRJXNBKMKICB-UHFFFAOYSA-N
• XLogP: 6.21
• 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	530.80
LogP ≤ 5	6.21
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-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-propan-2-ylbenzamide?

The IUPAC name of 2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-propan-2-ylbenzamide (CID 126498287) is 2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-propan-2-ylbenzamide.

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

The canonical SMILES for 2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cc(-c2cc(-c3c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn3C)no2)ccc1Cl.

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

The InChIKey is ZMCRJXNBKMKICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF8N4O2/c1-8(2)30-17(34)10-6-9(4-5-11(10)21)13-7-12(32-35-13)15-14(19(24,25)26)16(31-33(15)3)18(22,23)20(27,28)29/h4-8H,1-3H3,(H,30,34).

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

2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-propan-2-ylbenzamide has a molecular weight of 530.80 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 126498287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).