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

C26H30FN3 — CID 10229742

IUPAC2-fluoro-4-[4-[5-(3-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile
SMILESCc1cccc(C2CC3CC(N4CCN(c5ccc(C#N)c(F)c5)CC4)CC3C2)c1
InChIInChI=1S/C26H30FN3/c1-18-3-2-4-19(11-18)21-12-22-14-25(15-23(22)13-21)30-9-7-29(8-10-30)24-6-5-20(17-28)26(27)16-24/h2-6,11,16,21-23,25H,7-10,12-15H2,1H3
InChIKeyVRBUYELRNKMFGX-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.10
Rot. Bonds3

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

2-fluoro-4-[4-[5-(3-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile (PubChem CID 10229742) has the molecular formula C26H30FN3 and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-fluoro-4-[4-[5-(3-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[5-(3-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile
PubChem CID10229742
Molecular FormulaC26H30FN3
Molecular Weight403.55 g/mol
Exact Mass403.24
IUPAC Name2-fluoro-4-[4-[5-(3-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile
SMILESCc1cccc(C2CC3CC(N4CCN(c5ccc(C#N)c(F)c5)CC4)CC3C2)c1
InChIInChI=1S/C26H30FN3/c1-18-3-2-4-19(11-18)21-12-22-14-25(15-23(22)13-21)30-9-7-29(8-10-30)24-6-5-20(17-28)26(27)16-24/h2-6,11,16,21-23,25H,7-10,12-15H2,1H3
InChIKeyVRBUYELRNKMFGX-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-(3-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-(3-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile (CID 10229742) is 2-fluoro-4-[4-[5-(3-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-(3-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-(3-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile is Cc1cccc(C2CC3CC(N4CCN(c5ccc(C#N)c(F)c5)CC4)CC3C2)c1.
What is the InChIKey of 2-fluoro-4-[4-[5-(3-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile?
The InChIKey is VRBUYELRNKMFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3/c1-18-3-2-4-19(11-18)21-12-22-14-25(15-23(22)13-21)30-9-7-29(8-10-30)24-6-5-20(17-28)26(27)16-24/h2-6,11,16,21-23,25H,7-10,12-15H2,1H3.
What are the key properties of 2-fluoro-4-[4-[5-(3-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile?
2-fluoro-4-[4-[5-(3-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-(3-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 10229742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).