N-[4-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]-3-methylbutanamide

C23H23F2N3O3 — CID 33037356

About N-[4-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]-3-methylbutanamide

N-[4-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]-3-methylbutanamide (PubChem CID 33037356) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is N-[4-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[4-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]-3-methylbutanamide
• PubChem CID: 33037356
• Molecular Formula: C23H23F2N3O3
• Molecular Weight: 427.45 g/mol
• Exact Mass: 427.17
• IUPAC Name: N-[4-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1ccc(NC(=O)CCc2ncc(-c3c(F)cccc3F)o2)cc1
• InChI: InChI=1S/C23H23F2N3O3/c1-14(2)12-21(30)28-16-8-6-15(7-9-16)27-20(29)10-11-22-26-13-19(31-22)23-17(24)4-3-5-18(23)25/h3-9,13-14H,10-12H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: BRYYCAHFNIKNIG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.45
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]-3-methylbutanamide?

The IUPAC name of N-[4-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]-3-methylbutanamide (CID 33037356) is N-[4-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]-3-methylbutanamide.

What is the SMILES notation for N-[4-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]-3-methylbutanamide?

The canonical SMILES for N-[4-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(NC(=O)CCc2ncc(-c3c(F)cccc3F)o2)cc1.

What is the InChIKey of N-[4-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]-3-methylbutanamide?

The InChIKey is BRYYCAHFNIKNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-14(2)12-21(30)28-16-8-6-15(7-9-16)27-20(29)10-11-22-26-13-19(31-22)23-17(24)4-3-5-18(23)25/h3-9,13-14H,10-12H2,1-2H3,(H,27,29)(H,28,30).

What are the key properties of N-[4-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]-3-methylbutanamide?

N-[4-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]-3-methylbutanamide has a molecular weight of 427.45 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 33037356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).