4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine

C26H24FN7O2 — CID 70990571

About 4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine

4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine (PubChem CID 70990571) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine.

Molecular Properties

• Compound Name: 4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine
• PubChem CID: 70990571
• Molecular Formula: C26H24FN7O2
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.20
• IUPAC Name: 4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine
• SMILES: FC1C=CC=CC1n1nnc(-c2nc(-c3ccc(CN4CCOCC4)cc3)no2)c1-c1ccncc1
• InChI: InChI=1S/C26H24FN7O2/c27-21-3-1-2-4-22(21)34-24(19-9-11-28-12-10-19)23(30-32-34)26-29-25(31-36-26)20-7-5-18(6-8-20)17-33-13-15-35-16-14-33/h1-12,21-22H,13-17H2
• InChIKey: KDZQSQRUVGCOPW-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 94.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine?

The IUPAC name of 4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine (CID 70990571) is 4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine.

What is the SMILES notation for 4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine?

The canonical SMILES for 4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine is FC1C=CC=CC1n1nnc(-c2nc(-c3ccc(CN4CCOCC4)cc3)no2)c1-c1ccncc1.

What is the InChIKey of 4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine?

The InChIKey is KDZQSQRUVGCOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O2/c27-21-3-1-2-4-22(21)34-24(19-9-11-28-12-10-19)23(30-32-34)26-29-25(31-36-26)20-7-5-18(6-8-20)17-33-13-15-35-16-14-33/h1-12,21-22H,13-17H2.

What are the key properties of 4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine?

4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine has a molecular weight of 485.52 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 70990571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).