3-[2-[4-[3-[3,5-difluoro-4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]piperidin-1-yl]pyrimidin-5-yl]-5-(2-methylpropyl)-1,2,4-oxadiazole

C28H33F2N7O4 — CID 121313691

About 3-[2-[4-[3-[3,5-difluoro-4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]piperidin-1-yl]pyrimidin-5-yl]-5-(2-methylpropyl)-1,2,4-oxadiazole

3-[2-[4-[3-[3,5-difluoro-4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]piperidin-1-yl]pyrimidin-5-yl]-5-(2-methylpropyl)-1,2,4-oxadiazole (PubChem CID 121313691) has the molecular formula C28H33F2N7O4 and a molecular weight of 569.61 g/mol. Its IUPAC name is 3-[2-[4-[3-[3,5-difluoro-4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]piperidin-1-yl]pyrimidin-5-yl]-5-(2-methylpropyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[2-[4-[3-[3,5-difluoro-4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]piperidin-1-yl]pyrimidin-5-yl]-5-(2-methylpropyl)-1,2,4-oxadiazole
• PubChem CID: 121313691
• Molecular Formula: C28H33F2N7O4
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.26
• IUPAC Name: 3-[2-[4-[3-[3,5-difluoro-4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]piperidin-1-yl]pyrimidin-5-yl]-5-(2-methylpropyl)-1,2,4-oxadiazole
• SMILES: COCc1nc(-c2c(F)cc(OCCCC3CCN(c4ncc(-c5noc(CC(C)C)n5)cn4)CC3)cc2F)no1
• InChI: InChI=1S/C28H33F2N7O4/c1-17(2)11-23-33-26(35-40-23)19-14-31-28(32-15-19)37-8-6-18(7-9-37)5-4-10-39-20-12-21(29)25(22(30)13-20)27-34-24(16-38-3)41-36-27/h12-15,17-18H,4-11,16H2,1-3H3
• InChIKey: MXEDGZHGPIZYJV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 125.32 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-[3,5-difluoro-4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]piperidin-1-yl]pyrimidin-5-yl]-5-(2-methylpropyl)-1,2,4-oxadiazole?

The IUPAC name of 3-[2-[4-[3-[3,5-difluoro-4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]piperidin-1-yl]pyrimidin-5-yl]-5-(2-methylpropyl)-1,2,4-oxadiazole (CID 121313691) is 3-[2-[4-[3-[3,5-difluoro-4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]piperidin-1-yl]pyrimidin-5-yl]-5-(2-methylpropyl)-1,2,4-oxadiazole.

What is the SMILES notation for 3-[2-[4-[3-[3,5-difluoro-4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]piperidin-1-yl]pyrimidin-5-yl]-5-(2-methylpropyl)-1,2,4-oxadiazole?

The canonical SMILES for 3-[2-[4-[3-[3,5-difluoro-4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]piperidin-1-yl]pyrimidin-5-yl]-5-(2-methylpropyl)-1,2,4-oxadiazole is COCc1nc(-c2c(F)cc(OCCCC3CCN(c4ncc(-c5noc(CC(C)C)n5)cn4)CC3)cc2F)no1.

What is the InChIKey of 3-[2-[4-[3-[3,5-difluoro-4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]piperidin-1-yl]pyrimidin-5-yl]-5-(2-methylpropyl)-1,2,4-oxadiazole?

The InChIKey is MXEDGZHGPIZYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O4/c1-17(2)11-23-33-26(35-40-23)19-14-31-28(32-15-19)37-8-6-18(7-9-37)5-4-10-39-20-12-21(29)25(22(30)13-20)27-34-24(16-38-3)41-36-27/h12-15,17-18H,4-11,16H2,1-3H3.

What are the key properties of 3-[2-[4-[3-[3,5-difluoro-4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]piperidin-1-yl]pyrimidin-5-yl]-5-(2-methylpropyl)-1,2,4-oxadiazole?

3-[2-[4-[3-[3,5-difluoro-4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]piperidin-1-yl]pyrimidin-5-yl]-5-(2-methylpropyl)-1,2,4-oxadiazole has a molecular weight of 569.61 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[3-[3,5-difluoro-4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]piperidin-1-yl]pyrimidin-5-yl]-5-(2-methylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 121313691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).