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

C26H30FN3 — CID 10142708

IUPAC2-fluoro-4-[4-[5-(2-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile
SMILESCc1ccccc1C1CC2CC(N3CCN(c4ccc(C#N)c(F)c4)CC3)CC2C1
InChIInChI=1S/C26H30FN3/c1-18-4-2-3-5-25(18)22-12-20-14-24(15-21(20)13-22)30-10-8-29(9-11-30)23-7-6-19(17-28)26(27)16-23/h2-7,16,20-22,24H,8-15H2,1H3
InChIKeyPFJQOLDVHLPLJS-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.10
Rot. Bonds3

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

2-fluoro-4-[4-[5-(2-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile (PubChem CID 10142708) has the molecular formula C26H30FN3 and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-fluoro-4-[4-[5-(2-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[5-(2-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile
PubChem CID10142708
Molecular FormulaC26H30FN3
Molecular Weight403.55 g/mol
Exact Mass403.24
IUPAC Name2-fluoro-4-[4-[5-(2-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile
SMILESCc1ccccc1C1CC2CC(N3CCN(c4ccc(C#N)c(F)c4)CC3)CC2C1
InChIInChI=1S/C26H30FN3/c1-18-4-2-3-5-25(18)22-12-20-14-24(15-21(20)13-22)30-10-8-29(9-11-30)23-7-6-19(17-28)26(27)16-23/h2-7,16,20-22,24H,8-15H2,1H3
InChIKeyPFJQOLDVHLPLJS-UHFFFAOYSA-N
XLogP5.10
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.10
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-methylphenyl)-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-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile (CID 10142708) is 2-fluoro-4-[4-[5-(2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile is Cc1ccccc1C1CC2CC(N3CCN(c4ccc(C#N)c(F)c4)CC3)CC2C1.
What is the InChIKey of 2-fluoro-4-[4-[5-(2-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile?
The InChIKey is PFJQOLDVHLPLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3/c1-18-4-2-3-5-25(18)22-12-20-14-24(15-21(20)13-22)30-10-8-29(9-11-30)23-7-6-19(17-28)26(27)16-23/h2-7,16,20-22,24H,8-15H2,1H3.
What are the key properties of 2-fluoro-4-[4-[5-(2-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile?
2-fluoro-4-[4-[5-(2-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile has a molecular weight of 403.55 g/mol, XLogP of 5.10, 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-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 10142708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).