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

C26H30FN3 — CID 10118784

IUPAC2-fluoro-4-[4-[5-(4-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile
SMILESCc1ccc(C2CC3CC(N4CCN(c5ccc(C#N)c(F)c5)CC4)CC3C2)cc1
InChIInChI=1S/C26H30FN3/c1-18-2-4-19(5-3-18)21-12-22-14-25(15-23(22)13-21)30-10-8-29(9-11-30)24-7-6-20(17-28)26(27)16-24/h2-7,16,21-23,25H,8-15H2,1H3
InChIKeyHNDRRFNZEPPIPA-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.10
Rot. Bonds3

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

2-fluoro-4-[4-[5-(4-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile (PubChem CID 10118784) has the molecular formula C26H30FN3 and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-fluoro-4-[4-[5-(4-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[5-(4-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile
PubChem CID10118784
Molecular FormulaC26H30FN3
Molecular Weight403.55 g/mol
Exact Mass403.24
IUPAC Name2-fluoro-4-[4-[5-(4-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile
SMILESCc1ccc(C2CC3CC(N4CCN(c5ccc(C#N)c(F)c5)CC4)CC3C2)cc1
InChIInChI=1S/C26H30FN3/c1-18-2-4-19(5-3-18)21-12-22-14-25(15-23(22)13-21)30-10-8-29(9-11-30)24-7-6-20(17-28)26(27)16-24/h2-7,16,21-23,25H,8-15H2,1H3
InChIKeyHNDRRFNZEPPIPA-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-(4-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-(4-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile (CID 10118784) is 2-fluoro-4-[4-[5-(4-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-(4-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-(4-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile is Cc1ccc(C2CC3CC(N4CCN(c5ccc(C#N)c(F)c5)CC4)CC3C2)cc1.
What is the InChIKey of 2-fluoro-4-[4-[5-(4-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile?
The InChIKey is HNDRRFNZEPPIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3/c1-18-2-4-19(5-3-18)21-12-22-14-25(15-23(22)13-21)30-10-8-29(9-11-30)24-7-6-20(17-28)26(27)16-24/h2-7,16,21-23,25H,8-15H2,1H3.
What are the key properties of 2-fluoro-4-[4-[5-(4-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile?
2-fluoro-4-[4-[5-(4-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-(4-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 10118784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).