3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole

C22H27F2N5O3 — CID 121304357

About 3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole

3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 121304357) has the molecular formula C22H27F2N5O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
• PubChem CID: 121304357
• Molecular Formula: C22H27F2N5O3
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.21
• IUPAC Name: 3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
• SMILES: Cc1nc(-c2c(F)cc(OCCCC3CCN(c4nc(C(C)C)no4)CC3)cc2F)no1
• InChI: InChI=1S/C22H27F2N5O3/c1-13(2)20-26-22(32-27-20)29-8-6-15(7-9-29)5-4-10-30-16-11-17(23)19(18(24)12-16)21-25-14(3)31-28-21/h11-13,15H,4-10H2,1-3H3
• InChIKey: LAEDLDRLTNJQAK-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 90.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole?

The IUPAC name of 3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole (CID 121304357) is 3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole.

What is the SMILES notation for 3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole?

The canonical SMILES for 3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(-c2c(F)cc(OCCCC3CCN(c4nc(C(C)C)no4)CC3)cc2F)no1.

What is the InChIKey of 3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole?

The InChIKey is LAEDLDRLTNJQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O3/c1-13(2)20-26-22(32-27-20)29-8-6-15(7-9-29)5-4-10-30-16-11-17(23)19(18(24)12-16)21-25-14(3)31-28-21/h11-13,15H,4-10H2,1-3H3.

What are the key properties of 3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole?

3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 447.49 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 121304357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).