[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanol

C28H26FN7O2 — CID 59604140

About [1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanol

[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanol (PubChem CID 59604140) has the molecular formula C28H26FN7O2 and a molecular weight of 511.56 g/mol. Its IUPAC name is [1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanol
• PubChem CID: 59604140
• Molecular Formula: C28H26FN7O2
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.21
• IUPAC Name: [1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanol
• SMILES: OCC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1
• InChI: InChI=1S/C28H26FN7O2/c29-23-3-1-2-4-24(23)36-26(21-9-13-30-14-10-21)25(32-34-36)28-31-27(33-38-28)22-7-5-19(6-8-22)17-35-15-11-20(18-37)12-16-35/h1-10,13-14,20,37H,11-12,15-18H2
• InChIKey: ISFJRBUGOIEFQH-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 105.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanol?

The IUPAC name of [1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanol (CID 59604140) is [1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanol.

What is the SMILES notation for [1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanol?

The canonical SMILES for [1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanol is OCC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1.

What is the InChIKey of [1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanol?

The InChIKey is ISFJRBUGOIEFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2/c29-23-3-1-2-4-24(23)36-26(21-9-13-30-14-10-21)25(32-34-36)28-31-27(33-38-28)22-7-5-19(6-8-22)17-35-15-11-20(18-37)12-16-35/h1-10,13-14,20,37H,11-12,15-18H2.

What are the key properties of [1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanol?

[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanol has a molecular weight of 511.56 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 59604140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).