2-[[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-(hydroxyamino)methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide

C21H15Cl3F6N4O3 — CID 91342513

About 2-[[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-(hydroxyamino)methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide

2-[[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-(hydroxyamino)methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 91342513) has the molecular formula C21H15Cl3F6N4O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is 2-[[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-(hydroxyamino)methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-(hydroxyamino)methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 91342513
• Molecular Formula: C21H15Cl3F6N4O3
• Molecular Weight: 591.72 g/mol
• Exact Mass: 590.01
• IUPAC Name: 2-[[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-(hydroxyamino)methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: O=C(C/N=C(\NO)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1Cl)NCC(F)(F)F
• InChI: InChI=1S/C21H15Cl3F6N4O3/c22-12-4-11(5-13(23)6-12)19(21(28,29)30)7-16(34-37-19)10-1-2-14(15(24)3-10)18(33-36)31-8-17(35)32-9-20(25,26)27/h1-7,34,36H,8-9H2,(H,31,33)(H,32,35)
• InChIKey: PFJOCAWESRYHOE-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 94.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-(hydroxyamino)methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-(hydroxyamino)methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 91342513) is 2-[[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-(hydroxyamino)methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-(hydroxyamino)methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-(hydroxyamino)methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide is O=C(C/N=C(\NO)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1Cl)NCC(F)(F)F.

What is the InChIKey of 2-[[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-(hydroxyamino)methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is PFJOCAWESRYHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3F6N4O3/c22-12-4-11(5-13(23)6-12)19(21(28,29)30)7-16(34-37-19)10-1-2-14(15(24)3-10)18(33-36)31-8-17(35)32-9-20(25,26)27/h1-7,34,36H,8-9H2,(H,31,33)(H,32,35).

What are the key properties of 2-[[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-(hydroxyamino)methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide?

2-[[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-(hydroxyamino)methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 591.72 g/mol, XLogP of 5.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-(hydroxyamino)methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 91342513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).