2-chloro-N'-hydroxy-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide

C21H19ClF3N3O3 — CID 59594742

About 2-chloro-N'-hydroxy-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide

2-chloro-N'-hydroxy-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide (PubChem CID 59594742) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is 2-chloro-N'-hydroxy-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: 2-chloro-N'-hydroxy-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide
• PubChem CID: 59594742
• Molecular Formula: C21H19ClF3N3O3
• Molecular Weight: 453.85 g/mol
• Exact Mass: 453.11
• IUPAC Name: 2-chloro-N'-hydroxy-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide
• SMILES: Cc1nc(CCc2ccc(C(F)(F)F)cc2)oc1COc1ccc(/C(N)=N/O)c(Cl)c1
• InChI: InChI=1S/C21H19ClF3N3O3/c1-12-18(11-30-15-7-8-16(17(22)10-15)20(26)28-29)31-19(27-12)9-4-13-2-5-14(6-3-13)21(23,24)25/h2-3,5-8,10,29H,4,9,11H2,1H3,(H2,26,28)
• InChIKey: USEMUFGQRPYOKX-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 93.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.85
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-hydroxy-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide?

The IUPAC name of 2-chloro-N'-hydroxy-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide (CID 59594742) is 2-chloro-N'-hydroxy-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide.

What is the SMILES notation for 2-chloro-N'-hydroxy-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide?

The canonical SMILES for 2-chloro-N'-hydroxy-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide is Cc1nc(CCc2ccc(C(F)(F)F)cc2)oc1COc1ccc(/C(N)=N/O)c(Cl)c1.

What is the InChIKey of 2-chloro-N'-hydroxy-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide?

The InChIKey is USEMUFGQRPYOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c1-12-18(11-30-15-7-8-16(17(22)10-15)20(26)28-29)31-19(27-12)9-4-13-2-5-14(6-3-13)21(23,24)25/h2-3,5-8,10,29H,4,9,11H2,1H3,(H2,26,28).

What are the key properties of 2-chloro-N'-hydroxy-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide?

2-chloro-N'-hydroxy-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide has a molecular weight of 453.85 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N'-hydroxy-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 59594742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).