1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone

C32H39FN2O6 — CID 72944494

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone (PubChem CID 72944494) has the molecular formula C32H39FN2O6 and a molecular weight of 566.67 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone
• PubChem CID: 72944494
• Molecular Formula: C32H39FN2O6
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone
• SMILES: C[C@@H]1CCC2[C@@H](C)[C@@H](Oc3ccc(CC(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)O[C@@H]3O[C@]4(C)CC1[C@@]23OO4
• InChI: InChI=1S/C32H39FN2O6/c1-20-4-13-26-21(2)29(38-30-32(26)27(20)19-31(3,39-30)40-41-32)37-25-11-5-22(6-12-25)18-28(36)35-16-14-34(15-17-35)24-9-7-23(33)8-10-24/h5-12,20-21,26-27,29-30H,4,13-19H2,1-3H3/t20-,21-,26?,27?,29+,30-,31+,32+/m1/s1
• InChIKey: YVRIYVMNIYABBO-WTKSZSQMSA-N
• XLogP: 4.91
• TPSA: 69.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone?

The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone (CID 72944494) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone.

What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone?

The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone is C[C@@H]1CCC2[C@@H](C)[C@@H](Oc3ccc(CC(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)O[C@@H]3O[C@]4(C)CC1[C@@]23OO4.

What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone?

The InChIKey is YVRIYVMNIYABBO-WTKSZSQMSA-N. The full InChI is InChI=1S/C32H39FN2O6/c1-20-4-13-26-21(2)29(38-30-32(26)27(20)19-31(3,39-30)40-41-32)37-25-11-5-22(6-12-25)18-28(36)35-16-14-34(15-17-35)24-9-7-23(33)8-10-24/h5-12,20-21,26-27,29-30H,4,13-19H2,1-3H3/t20-,21-,26?,27?,29+,30-,31+,32+/m1/s1.

What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone?

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone has a molecular weight of 566.67 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone is sourced from PubChem (CID 72944494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).