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

C25H27F2N3 — CID 10279766

IUPAC2-fluoro-4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C3CC4CC(c5ccccc5F)CC4C3)CC2)cc1F
InChIInChI=1S/C25H27F2N3/c26-24-4-2-1-3-23(24)20-11-18-13-22(14-19(18)12-20)30-9-7-29(8-10-30)21-6-5-17(16-28)25(27)15-21/h1-6,15,18-20,22H,7-14H2
InChIKeyWSPYUQHSVZARMV-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.93
Rot. Bonds3

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

2-fluoro-4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile (PubChem CID 10279766) has the molecular formula C25H27F2N3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-fluoro-4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile
PubChem CID10279766
Molecular FormulaC25H27F2N3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-fluoro-4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C3CC4CC(c5ccccc5F)CC4C3)CC2)cc1F
InChIInChI=1S/C25H27F2N3/c26-24-4-2-1-3-23(24)20-11-18-13-22(14-19(18)12-20)30-9-7-29(8-10-30)21-6-5-17(16-28)25(27)15-21/h1-6,15,18-20,22H,7-14H2
InChIKeyWSPYUQHSVZARMV-UHFFFAOYSA-N
XLogP4.93
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.93
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-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile (CID 10279766) is 2-fluoro-4-[4-[5-(2-fluorophenyl)-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-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C3CC4CC(c5ccccc5F)CC4C3)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile?
The InChIKey is WSPYUQHSVZARMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3/c26-24-4-2-1-3-23(24)20-11-18-13-22(14-19(18)12-20)30-9-7-29(8-10-30)21-6-5-17(16-28)25(27)15-21/h1-6,15,18-20,22H,7-14H2.
What are the key properties of 2-fluoro-4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile?
2-fluoro-4-[4-[5-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile has a molecular weight of 407.51 g/mol, XLogP of 4.93, 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-(2-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 10279766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).