5-(difluoromethyl)-3-[4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazole

C28H25F2N3O2 — CID 66863705

About 5-(difluoromethyl)-3-[4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazole

5-(difluoromethyl)-3-[4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazole (PubChem CID 66863705) has the molecular formula C28H25F2N3O2 and a molecular weight of 473.52 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-[4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-3-[4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazole
• PubChem CID: 66863705
• Molecular Formula: C28H25F2N3O2
• Molecular Weight: 473.52 g/mol
• Exact Mass: 473.19
• IUPAC Name: 5-(difluoromethyl)-3-[4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazole
• SMILES: FC(F)c1nc(-c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)C[C@@H]4CC[C@H]3C4)cc2)no1
• InChI: InChI=1S/C28H25F2N3O2/c29-25(30)27-32-26(33-35-27)19-5-8-20(9-6-19)28(16-18-4-7-22(28)15-18)21-10-12-24(13-11-21)34-17-23-3-1-2-14-31-23/h1-3,5-6,8-14,18,22,25H,4,7,15-17H2/t18-,22+,28+/m1/s1
• InChIKey: FTMCIVYRQQBLKI-LXTALYMZSA-N
• XLogP: 6.75
• TPSA: 61.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.52
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-3-[4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazole?

The IUPAC name of 5-(difluoromethyl)-3-[4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazole (CID 66863705) is 5-(difluoromethyl)-3-[4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-(difluoromethyl)-3-[4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazole?

The canonical SMILES for 5-(difluoromethyl)-3-[4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazole is FC(F)c1nc(-c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)C[C@@H]4CC[C@H]3C4)cc2)no1.

What is the InChIKey of 5-(difluoromethyl)-3-[4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazole?

The InChIKey is FTMCIVYRQQBLKI-LXTALYMZSA-N. The full InChI is InChI=1S/C28H25F2N3O2/c29-25(30)27-32-26(33-35-27)19-5-8-20(9-6-19)28(16-18-4-7-22(28)15-18)21-10-12-24(13-11-21)34-17-23-3-1-2-14-31-23/h1-3,5-6,8-14,18,22,25H,4,7,15-17H2/t18-,22+,28+/m1/s1.

What are the key properties of 5-(difluoromethyl)-3-[4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazole?

5-(difluoromethyl)-3-[4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 473.52 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-3-[4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 66863705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).