1-[4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexyl]ethenol

C30H28FN7O2 — CID 59604186

About 1-[4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexyl]ethenol

1-[4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexyl]ethenol (PubChem CID 59604186) has the molecular formula C30H28FN7O2 and a molecular weight of 537.60 g/mol. Its IUPAC name is 1-[4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexyl]ethenol.

Molecular Properties

• Compound Name: 1-[4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexyl]ethenol
• PubChem CID: 59604186
• Molecular Formula: C30H28FN7O2
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.23
• IUPAC Name: 1-[4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexyl]ethenol
• SMILES: C=C(O)C1CCC(NCc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1
• InChI: InChI=1S/C30H28FN7O2/c1-19(39)21-10-12-24(13-11-21)33-18-20-6-8-23(9-7-20)29-34-30(40-36-29)27-28(22-14-16-32-17-15-22)38(37-35-27)26-5-3-2-4-25(26)31/h2-9,14-17,21,24,33,39H,1,10-13,18H2
• InChIKey: NLBFYZFFORCIDD-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 114.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexyl]ethenol (CID 59604186) is 1-[4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexyl]ethenol.

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

The canonical SMILES for 1-[4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexyl]ethenol is C=C(O)C1CCC(NCc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1.

What is the InChIKey of 1-[4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexyl]ethenol?

The InChIKey is NLBFYZFFORCIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O2/c1-19(39)21-10-12-24(13-11-21)33-18-20-6-8-23(9-7-20)29-34-30(40-36-29)27-28(22-14-16-32-17-15-22)38(37-35-27)26-5-3-2-4-25(26)31/h2-9,14-17,21,24,33,39H,1,10-13,18H2.

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

1-[4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexyl]ethenol has a molecular weight of 537.60 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexyl]ethenol is sourced from PubChem (CID 59604186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).