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

C29H26FN7O2 — CID 59604070

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

1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]ethanone (PubChem CID 59604070) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]ethanone
• PubChem CID: 59604070
• Molecular Formula: C29H26FN7O2
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.21
• IUPAC Name: 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]ethanone
• SMILES: CC(=O)C1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1
• InChI: InChI=1S/C29H26FN7O2/c1-19(38)21-12-16-36(17-13-21)18-20-6-8-23(9-7-20)28-32-29(39-34-28)26-27(22-10-14-31-15-11-22)37(35-33-26)25-5-3-2-4-24(25)30/h2-11,14-15,21H,12-13,16-18H2,1H3
• InChIKey: NZCVGTOSKPNWKD-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 102.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]ethanone (CID 59604070) is 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]ethanone.

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

The canonical SMILES for 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]ethanone is CC(=O)C1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1.

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

The InChIKey is NZCVGTOSKPNWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2/c1-19(38)21-12-16-36(17-13-21)18-20-6-8-23(9-7-20)28-32-29(39-34-28)26-27(22-10-14-31-15-11-22)37(35-33-26)25-5-3-2-4-24(25)30/h2-11,14-15,21H,12-13,16-18H2,1H3.

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

1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]ethanone has a molecular weight of 523.57 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 59604070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).