5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide

C20H18F3N3O3 — CID 42098954

About 5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide

5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide (PubChem CID 42098954) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 42098954
• Molecular Formula: C20H18F3N3O3
• Molecular Weight: 405.38 g/mol
• Exact Mass: 405.13
• IUPAC Name: 5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1cccc(C)c1OCc1cc(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)no1
• InChI: InChI=1S/C20H18F3N3O3/c1-12-5-3-6-13(2)17(12)28-11-15-9-16(26-29-15)19(27)25-18(20(21,22)23)14-7-4-8-24-10-14/h3-10,18H,11H2,1-2H3,(H,25,27)/t18-/m0/s1
• InChIKey: UZWLPXXJMRLVKX-SFHVURJKSA-N
• XLogP: 4.30
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.38
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide (CID 42098954) is 5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide is Cc1cccc(C)c1OCc1cc(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)no1.

What is the InChIKey of 5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide?

The InChIKey is UZWLPXXJMRLVKX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-12-5-3-6-13(2)17(12)28-11-15-9-16(26-29-15)19(27)25-18(20(21,22)23)14-7-4-8-24-10-14/h3-10,18H,11H2,1-2H3,(H,25,27)/t18-/m0/s1.

What are the key properties of 5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide?

5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 405.38 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 42098954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).