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

C28H25FN8O2 — CID 59604099

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

1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 59604099) has the molecular formula C28H25FN8O2 and a molecular weight of 524.56 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]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxamide
• PubChem CID: 59604099
• Molecular Formula: C28H25FN8O2
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.21
• IUPAC Name: 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1
• InChI: InChI=1S/C28H25FN8O2/c29-22-3-1-2-4-23(22)37-25(19-9-13-31-14-10-19)24(33-35-37)28-32-27(34-39-28)21-7-5-18(6-8-21)17-36-15-11-20(12-16-36)26(30)38/h1-10,13-14,20H,11-12,15-17H2,(H2,30,38)
• InChIKey: FRRBATIVFOUPQS-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 128.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	3.88
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]piperidine-4-carboxamide?

The IUPAC name of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxamide (CID 59604099) is 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxamide.

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]piperidine-4-carboxamide?

The canonical SMILES for 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxamide is NC(=O)C1CCN(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]piperidine-4-carboxamide?

The InChIKey is FRRBATIVFOUPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O2/c29-22-3-1-2-4-23(22)37-25(19-9-13-31-14-10-19)24(33-35-37)28-32-27(34-39-28)21-7-5-18(6-8-21)17-36-15-11-20(12-16-36)26(30)38/h1-10,13-14,20H,11-12,15-17H2,(H2,30,38).

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]piperidine-4-carboxamide?

1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 524.56 g/mol, XLogP of 3.88, 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]piperidine-4-carboxamide is sourced from PubChem (CID 59604099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).