3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(5-methyl-2-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C26H19F3N4O6 — CID 155857530

About 3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(5-methyl-2-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(5-methyl-2-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155857530) has the molecular formula C26H19F3N4O6 and a molecular weight of 540.45 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(5-methyl-2-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(5-methyl-2-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155857530
• Molecular Formula: C26H19F3N4O6
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.13
• IUPAC Name: 3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(5-methyl-2-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(-c2nc(-c3noc4ccc(C(=O)Nc5ccc(C)cn5)cc34)co2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H18N4O4.C2HF3O2/c1-14-6-9-21(25-12-14)27-23(29)15-7-8-20-18(11-15)22(28-32-20)19-13-31-24(26-19)16-4-3-5-17(10-16)30-2;3-2(4,5)1(6)7/h3-13H,1-2H3,(H,25,27,29);(H,6,7)
• InChIKey: DMRIPLORZGCLSV-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 140.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(5-methyl-2-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(5-methyl-2-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155857530) is 3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(5-methyl-2-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(5-methyl-2-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(5-methyl-2-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(-c2nc(-c3noc4ccc(C(=O)Nc5ccc(C)cn5)cc34)co2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(5-methyl-2-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is DMRIPLORZGCLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4.C2HF3O2/c1-14-6-9-21(25-12-14)27-23(29)15-7-8-20-18(11-15)22(28-32-20)19-13-31-24(26-19)16-4-3-5-17(10-16)30-2;3-2(4,5)1(6)7/h3-13H,1-2H3,(H,25,27,29);(H,6,7).

What are the key properties of 3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(5-methyl-2-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(5-methyl-2-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 540.45 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(5-methyl-2-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).