3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one

C28H32FN3O3 — CID 55960638

About 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one

3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one (PubChem CID 55960638) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one
• PubChem CID: 55960638
• Molecular Formula: C28H32FN3O3
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.24
• IUPAC Name: 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one
• SMILES: Cc1ccc(-c2noc(CCC(=O)N3CCC(C(=O)c4ccc(CC(C)C)cc4)CC3)n2)cc1F
• InChI: InChI=1S/C28H32FN3O3/c1-18(2)16-20-5-8-21(9-6-20)27(34)22-12-14-32(15-13-22)26(33)11-10-25-30-28(31-35-25)23-7-4-19(3)24(29)17-23/h4-9,17-18,22H,10-16H2,1-3H3
• InChIKey: DJWCCNOULGOGJW-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 76.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one (CID 55960638) is 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one is Cc1ccc(-c2noc(CCC(=O)N3CCC(C(=O)c4ccc(CC(C)C)cc4)CC3)n2)cc1F.

What is the InChIKey of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one?

The InChIKey is DJWCCNOULGOGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-18(2)16-20-5-8-21(9-6-20)27(34)22-12-14-32(15-13-22)26(33)11-10-25-30-28(31-35-25)23-7-4-19(3)24(29)17-23/h4-9,17-18,22H,10-16H2,1-3H3.

What are the key properties of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one?

3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one has a molecular weight of 477.58 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 55960638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).