2-(2-fluorophenyl)-5-[[2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole

C28H35FN6O — CID 75131798

About 2-(2-fluorophenyl)-5-[[2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole

2-(2-fluorophenyl)-5-[[2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 75131798) has the molecular formula C28H35FN6O and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-5-[[2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(2-fluorophenyl)-5-[[2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole
• PubChem CID: 75131798
• Molecular Formula: C28H35FN6O
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.29
• IUPAC Name: 2-(2-fluorophenyl)-5-[[2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole
• SMILES: CC1=CC(CN2CCN(c3cnccn3)CC2)C(C(C)C)CC1Cc1nnc(-c2ccccc2F)o1
• InChI: InChI=1S/C28H35FN6O/c1-19(2)24-15-21(16-27-32-33-28(36-27)23-6-4-5-7-25(23)29)20(3)14-22(24)18-34-10-12-35(13-11-34)26-17-30-8-9-31-26/h4-9,14,17,19,21-22,24H,10-13,15-16,18H2,1-3H3
• InChIKey: VCNRARVLCZHOSU-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 71.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-5-[[2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole?

The IUPAC name of 2-(2-fluorophenyl)-5-[[2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole (CID 75131798) is 2-(2-fluorophenyl)-5-[[2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-(2-fluorophenyl)-5-[[2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-(2-fluorophenyl)-5-[[2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole is CC1=CC(CN2CCN(c3cnccn3)CC2)C(C(C)C)CC1Cc1nnc(-c2ccccc2F)o1.

What is the InChIKey of 2-(2-fluorophenyl)-5-[[2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole?

The InChIKey is VCNRARVLCZHOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O/c1-19(2)24-15-21(16-27-32-33-28(36-27)23-6-4-5-7-25(23)29)20(3)14-22(24)18-34-10-12-35(13-11-34)26-17-30-8-9-31-26/h4-9,14,17,19,21-22,24H,10-13,15-16,18H2,1-3H3.

What are the key properties of 2-(2-fluorophenyl)-5-[[2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole?

2-(2-fluorophenyl)-5-[[2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 490.63 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluorophenyl)-5-[[2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 75131798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).