1-(4-fluorophenyl)-4-[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazine

C28H36F2N4 — CID 15547078

IUPAC1-(4-fluorophenyl)-4-[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazine
SMILESFc1ccc(N2CCN(C3CC4CC(N5CCN(c6ccc(F)cc6)CC5)CC4C3)CC2)cc1
InChIInChI=1S/C28H36F2N4/c29-23-1-5-25(6-2-23)31-9-13-33(14-10-31)27-17-21-19-28(20-22(21)18-27)34-15-11-32(12-16-34)26-7-3-24(30)4-8-26/h1-8,21-22,27-28H,9-20H2
InChIKeyFHWUXNCNLNNAEM-UHFFFAOYSA-N
MW466.62 g/mol
LogP4.47
Rot. Bonds4

About 1-(4-fluorophenyl)-4-[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazine

1-(4-fluorophenyl)-4-[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazine (PubChem CID 15547078) has the molecular formula C28H36F2N4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazine
PubChem CID15547078
Molecular FormulaC28H36F2N4
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Name1-(4-fluorophenyl)-4-[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazine
SMILESFc1ccc(N2CCN(C3CC4CC(N5CCN(c6ccc(F)cc6)CC5)CC4C3)CC2)cc1
InChIInChI=1S/C28H36F2N4/c29-23-1-5-25(6-2-23)31-9-13-33(14-10-31)27-17-21-19-28(20-22(21)18-27)34-15-11-32(12-16-34)26-7-3-24(30)4-8-26/h1-8,21-22,27-28H,9-20H2
InChIKeyFHWUXNCNLNNAEM-UHFFFAOYSA-N
XLogP4.47
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazine?
The IUPAC name of 1-(4-fluorophenyl)-4-[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazine (CID 15547078) is 1-(4-fluorophenyl)-4-[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazine is Fc1ccc(N2CCN(C3CC4CC(N5CCN(c6ccc(F)cc6)CC5)CC4C3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazine?
The InChIKey is FHWUXNCNLNNAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4/c29-23-1-5-25(6-2-23)31-9-13-33(14-10-31)27-17-21-19-28(20-22(21)18-27)34-15-11-32(12-16-34)26-7-3-24(30)4-8-26/h1-8,21-22,27-28H,9-20H2.
What are the key properties of 1-(4-fluorophenyl)-4-[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazine?
1-(4-fluorophenyl)-4-[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazine has a molecular weight of 466.62 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazine is sourced from PubChem (CID 15547078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).