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

C29H27FN8O2 — CID 59604054

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

N-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide (PubChem CID 59604054) has the molecular formula C29H27FN8O2 and a molecular weight of 538.59 g/mol. Its IUPAC name is N-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide
• PubChem CID: 59604054
• Molecular Formula: C29H27FN8O2
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide
• SMILES: CC(=O)NC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1
• InChI: InChI=1S/C29H27FN8O2/c1-19(39)32-23-12-16-37(17-13-23)18-20-6-8-22(9-7-20)28-33-29(40-35-28)26-27(21-10-14-31-15-11-21)38(36-34-26)25-5-3-2-4-24(25)30/h2-11,14-15,23H,12-13,16-18H2,1H3,(H,32,39)
• InChIKey: UPGFZRYVXPEVEX-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 114.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide (CID 59604054) is N-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide.

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

The canonical SMILES for N-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1.

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

The InChIKey is UPGFZRYVXPEVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O2/c1-19(39)32-23-12-16-37(17-13-23)18-20-6-8-22(9-7-20)28-33-29(40-35-28)26-27(21-10-14-31-15-11-21)38(36-34-26)25-5-3-2-4-24(25)30/h2-11,14-15,23H,12-13,16-18H2,1H3,(H,32,39).

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

N-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide has a molecular weight of 538.59 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 59604054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).