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

C28H36F2N4 — CID 70143066

IUPAC1-(4-fluorophenyl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazine
SMILESFc1ccc(N2CCN(C3(N4CCN(c5ccc(F)cc5)CC4)CCC4CCCC43)CC2)cc1
InChIInChI=1S/C28H36F2N4/c29-23-4-8-25(9-5-23)31-14-18-33(19-15-31)28(13-12-22-2-1-3-27(22)28)34-20-16-32(17-21-34)26-10-6-24(30)7-11-26/h4-11,22,27H,1-3,12-21H2
InChIKeyUKUQFGIDMJFQBW-UHFFFAOYSA-N
MW466.62 g/mol
LogP4.82
Rot. Bonds4

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

1-(4-fluorophenyl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazine (PubChem CID 70143066) has the molecular formula C28H36F2N4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazine
PubChem CID70143066
Molecular FormulaC28H36F2N4
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Name1-(4-fluorophenyl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazine
SMILESFc1ccc(N2CCN(C3(N4CCN(c5ccc(F)cc5)CC4)CCC4CCCC43)CC2)cc1
InChIInChI=1S/C28H36F2N4/c29-23-4-8-25(9-5-23)31-14-18-33(19-15-31)28(13-12-22-2-1-3-27(22)28)34-20-16-32(17-21-34)26-10-6-24(30)7-11-26/h4-11,22,27H,1-3,12-21H2
InChIKeyUKUQFGIDMJFQBW-UHFFFAOYSA-N
XLogP4.82
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 ≤ 54.82
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-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazine?
The IUPAC name of 1-(4-fluorophenyl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazine (CID 70143066) is 1-(4-fluorophenyl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazine is Fc1ccc(N2CCN(C3(N4CCN(c5ccc(F)cc5)CC4)CCC4CCCC43)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazine?
The InChIKey is UKUQFGIDMJFQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4/c29-23-4-8-25(9-5-23)31-14-18-33(19-15-31)28(13-12-22-2-1-3-27(22)28)34-20-16-32(17-21-34)26-10-6-24(30)7-11-26/h4-11,22,27H,1-3,12-21H2.
What are the key properties of 1-(4-fluorophenyl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazine?
1-(4-fluorophenyl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazine has a molecular weight of 466.62 g/mol, XLogP of 4.82, 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-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazine is sourced from PubChem (CID 70143066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).