N-[(2,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide

C25H17F2N3O4 — CID 97361857

About N-[(2,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide

N-[(2,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide (PubChem CID 97361857) has the molecular formula C25H17F2N3O4 and a molecular weight of 461.42 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide
• PubChem CID: 97361857
• Molecular Formula: C25H17F2N3O4
• Molecular Weight: 461.42 g/mol
• Exact Mass: 461.12
• IUPAC Name: N-[(2,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide
• SMILES: COc1cccc(-c2nc(-c3noc4ccc(C(=O)NCc5ccc(F)cc5F)cc34)co2)c1
• InChI: InChI=1S/C25H17F2N3O4/c1-32-18-4-2-3-15(9-18)25-29-21(13-33-25)23-19-10-14(6-8-22(19)34-30-23)24(31)28-12-16-5-7-17(26)11-20(16)27/h2-11,13H,12H2,1H3,(H,28,31)
• InChIKey: WXFDMVHHBGJPJW-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.42
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide (CID 97361857) is N-[(2,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide.

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

The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide is COc1cccc(-c2nc(-c3noc4ccc(C(=O)NCc5ccc(F)cc5F)cc34)co2)c1.

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

The InChIKey is WXFDMVHHBGJPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N3O4/c1-32-18-4-2-3-15(9-18)25-29-21(13-33-25)23-19-10-14(6-8-22(19)34-30-23)24(31)28-12-16-5-7-17(26)11-20(16)27/h2-11,13H,12H2,1H3,(H,28,31).

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

N-[(2,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide has a molecular weight of 461.42 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97361857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).