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

C26H27FN4 — CID 10230203

IUPAC4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(N2CCN(C3CC4CC(c5ccccc5F)CC4C3)CC2)c(C#N)c1
InChIInChI=1S/C26H27FN4/c27-25-4-2-1-3-24(25)21-12-19-14-23(15-20(19)13-21)30-7-9-31(10-8-30)26-6-5-18(16-28)11-22(26)17-29/h1-6,11,19-21,23H,7-10,12-15H2
InChIKeyWIRTWOKCDGAFGK-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.66
Rot. Bonds3

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

4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 10230203) has the molecular formula C26H27FN4 and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzene-1,3-dicarbonitrile
PubChem CID10230203
Molecular FormulaC26H27FN4
Molecular Weight414.53 g/mol
Exact Mass414.22
IUPAC Name4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(N2CCN(C3CC4CC(c5ccccc5F)CC4C3)CC2)c(C#N)c1
InChIInChI=1S/C26H27FN4/c27-25-4-2-1-3-24(25)21-12-19-14-23(15-20(19)13-21)30-7-9-31(10-8-30)26-6-5-18(16-28)11-22(26)17-29/h1-6,11,19-21,23H,7-10,12-15H2
InChIKeyWIRTWOKCDGAFGK-UHFFFAOYSA-N
XLogP4.66
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzene-1,3-dicarbonitrile (CID 10230203) is 4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(N2CCN(C3CC4CC(c5ccccc5F)CC4C3)CC2)c(C#N)c1.
What is the InChIKey of 4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzene-1,3-dicarbonitrile?
The InChIKey is WIRTWOKCDGAFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4/c27-25-4-2-1-3-24(25)21-12-19-14-23(15-20(19)13-21)30-7-9-31(10-8-30)26-6-5-18(16-28)11-22(26)17-29/h1-6,11,19-21,23H,7-10,12-15H2.
What are the key properties of 4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzene-1,3-dicarbonitrile?
4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzene-1,3-dicarbonitrile has a molecular weight of 414.53 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 10230203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).