2-[(4-fluorophenoxy)methyl]-5-[[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole

C26H37FN4O2 — CID 75131727

About 2-[(4-fluorophenoxy)methyl]-5-[[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole

2-[(4-fluorophenoxy)methyl]-5-[[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 75131727) has the molecular formula C26H37FN4O2 and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-5-[[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(4-fluorophenoxy)methyl]-5-[[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole
• PubChem CID: 75131727
• Molecular Formula: C26H37FN4O2
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.29
• IUPAC Name: 2-[(4-fluorophenoxy)methyl]-5-[[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole
• SMILES: CC1=CC(CN2CCN(C)CC2)C(C(C)C)CC1Cc1nnc(COc2ccc(F)cc2)o1
• InChI: InChI=1S/C26H37FN4O2/c1-18(2)24-14-20(19(3)13-21(24)16-31-11-9-30(4)10-12-31)15-25-28-29-26(33-25)17-32-23-7-5-22(27)6-8-23/h5-8,13,18,20-21,24H,9-12,14-17H2,1-4H3
• InChIKey: CFCXNSHFGNLJON-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 54.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-5-[[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[(4-fluorophenoxy)methyl]-5-[[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole (CID 75131727) is 2-[(4-fluorophenoxy)methyl]-5-[[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-5-[[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-5-[[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole is CC1=CC(CN2CCN(C)CC2)C(C(C)C)CC1Cc1nnc(COc2ccc(F)cc2)o1.

What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-5-[[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole?

The InChIKey is CFCXNSHFGNLJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O2/c1-18(2)24-14-20(19(3)13-21(24)16-31-11-9-30(4)10-12-31)15-25-28-29-26(33-25)17-32-23-7-5-22(27)6-8-23/h5-8,13,18,20-21,24H,9-12,14-17H2,1-4H3.

What are the key properties of 2-[(4-fluorophenoxy)methyl]-5-[[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole?

2-[(4-fluorophenoxy)methyl]-5-[[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 456.61 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenoxy)methyl]-5-[[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 75131727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).