4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C21H15F7N2O3 — CID 19490517

About 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 19490517) has the molecular formula C21H15F7N2O3 and a molecular weight of 476.35 g/mol. Its IUPAC name is 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 19490517
• Molecular Formula: C21H15F7N2O3
• Molecular Weight: 476.35 g/mol
• Exact Mass: 476.10
• IUPAC Name: 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1cccc(OCc2c(C(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)noc2C)c1C
• InChI: InChI=1S/C21H15F7N2O3/c1-8-5-4-6-12(9(8)2)32-7-11-10(3)33-30-18(11)20(31)29-19-16(24)14(22)13(21(26,27)28)15(23)17(19)25/h4-6H,7H2,1-3H3,(H,29,31)
• InChIKey: BBPVJLPITTWDOE-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.35
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 19490517) is 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is Cc1cccc(OCc2c(C(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)noc2C)c1C.

What is the InChIKey of 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?

The InChIKey is BBPVJLPITTWDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F7N2O3/c1-8-5-4-6-12(9(8)2)32-7-11-10(3)33-30-18(11)20(31)29-19-16(24)14(22)13(21(26,27)28)15(23)17(19)25/h4-6H,7H2,1-3H3,(H,29,31).

What are the key properties of 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?

4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 476.35 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19490517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).