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

C25H35FN4O — CID 38031062

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

2-(2-fluorophenyl)-5-[[(1S,4S,5S)-2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 38031062) has the molecular formula C25H35FN4O and a molecular weight of 426.58 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-5-[[(1S,4S,5S)-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-(2-fluorophenyl)-5-[[(1S,4S,5S)-2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole
• PubChem CID: 38031062
• Molecular Formula: C25H35FN4O
• Molecular Weight: 426.58 g/mol
• Exact Mass: 426.28
• IUPAC Name: 2-(2-fluorophenyl)-5-[[(1S,4S,5S)-2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole
• SMILES: CC1=C[C@@H](CN2CCN(C)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1
• InChI: InChI=1S/C25H35FN4O/c1-17(2)22-14-19(18(3)13-20(22)16-30-11-9-29(4)10-12-30)15-24-27-28-25(31-24)21-7-5-6-8-23(21)26/h5-8,13,17,19-20,22H,9-12,14-16H2,1-4H3/t19-,20-,22-/m0/s1
• InChIKey: NRCVPVPPCNGSBM-ONTIZHBOSA-N
• XLogP: 4.52
• TPSA: 45.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[(1S,4S,5S)-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-(2-fluorophenyl)-5-[[(1S,4S,5S)-2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole (CID 38031062) is 2-(2-fluorophenyl)-5-[[(1S,4S,5S)-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-(2-fluorophenyl)-5-[[(1S,4S,5S)-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-(2-fluorophenyl)-5-[[(1S,4S,5S)-2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole is CC1=C[C@@H](CN2CCN(C)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1.

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

The InChIKey is NRCVPVPPCNGSBM-ONTIZHBOSA-N. The full InChI is InChI=1S/C25H35FN4O/c1-17(2)22-14-19(18(3)13-20(22)16-30-11-9-29(4)10-12-30)15-24-27-28-25(31-24)21-7-5-6-8-23(21)26/h5-8,13,17,19-20,22H,9-12,14-16H2,1-4H3/t19-,20-,22-/m0/s1.

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

2-(2-fluorophenyl)-5-[[(1S,4S,5S)-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 426.58 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluorophenyl)-5-[[(1S,4S,5S)-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 38031062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).