2-fluoro-4-[4-(5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)piperazin-1-yl]benzonitrile

C25H28FN3 — CID 10142029

IUPAC2-fluoro-4-[4-(5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C3CC4CC(c5ccccc5)CC4C3)CC2)cc1F
InChIInChI=1S/C25H28FN3/c26-25-16-23(7-6-19(25)17-27)28-8-10-29(11-9-28)24-14-21-12-20(13-22(21)15-24)18-4-2-1-3-5-18/h1-7,16,20-22,24H,8-15H2
InChIKeyWSEQHEQESGEKMM-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.79
Rot. Bonds3

About 2-fluoro-4-[4-(5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)piperazin-1-yl]benzonitrile

2-fluoro-4-[4-(5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)piperazin-1-yl]benzonitrile (PubChem CID 10142029) has the molecular formula C25H28FN3 and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-fluoro-4-[4-(5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-(5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)piperazin-1-yl]benzonitrile
PubChem CID10142029
Molecular FormulaC25H28FN3
Molecular Weight389.52 g/mol
Exact Mass389.23
IUPAC Name2-fluoro-4-[4-(5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C3CC4CC(c5ccccc5)CC4C3)CC2)cc1F
InChIInChI=1S/C25H28FN3/c26-25-16-23(7-6-19(25)17-27)28-8-10-29(11-9-28)24-14-21-12-20(13-22(21)15-24)18-4-2-1-3-5-18/h1-7,16,20-22,24H,8-15H2
InChIKeyWSEQHEQESGEKMM-UHFFFAOYSA-N
XLogP4.79
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-(5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)piperazin-1-yl]benzonitrile (CID 10142029) is 2-fluoro-4-[4-(5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-(5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-(5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C3CC4CC(c5ccccc5)CC4C3)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-(5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)piperazin-1-yl]benzonitrile?
The InChIKey is WSEQHEQESGEKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3/c26-25-16-23(7-6-19(25)17-27)28-8-10-29(11-9-28)24-14-21-12-20(13-22(21)15-24)18-4-2-1-3-5-18/h1-7,16,20-22,24H,8-15H2.
What are the key properties of 2-fluoro-4-[4-(5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)piperazin-1-yl]benzonitrile?
2-fluoro-4-[4-(5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)piperazin-1-yl]benzonitrile has a molecular weight of 389.52 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 10142029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).