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

C30H34F2N6 — CID 18723423

IUPAC4-[4-[5-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(C3CC4CC(N5CCN(c6ccc(C#N)c(F)c6)CC5)CC4C3)CC2)cc1F
InChIInChI=1S/C30H34F2N6/c31-29-17-25(3-1-21(29)19-33)35-5-9-37(10-6-35)27-13-23-15-28(16-24(23)14-27)38-11-7-36(8-12-38)26-4-2-22(20-34)30(32)18-26/h1-4,17-18,23-24,27-28H,5-16H2
InChIKeyXXASYTKVKSYBHE-UHFFFAOYSA-N
MW516.64 g/mol
LogP4.21
Rot. Bonds4

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

4-[4-[5-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-2-fluorobenzonitrile (PubChem CID 18723423) has the molecular formula C30H34F2N6 and a molecular weight of 516.64 g/mol. Its IUPAC name is 4-[4-[5-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[5-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-2-fluorobenzonitrile
PubChem CID18723423
Molecular FormulaC30H34F2N6
Molecular Weight516.64 g/mol
Exact Mass516.28
IUPAC Name4-[4-[5-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(C3CC4CC(N5CCN(c6ccc(C#N)c(F)c6)CC5)CC4C3)CC2)cc1F
InChIInChI=1S/C30H34F2N6/c31-29-17-25(3-1-21(29)19-33)35-5-9-37(10-6-35)27-13-23-15-28(16-24(23)14-27)38-11-7-36(8-12-38)26-4-2-22(20-34)30(32)18-26/h1-4,17-18,23-24,27-28H,5-16H2
InChIKeyXXASYTKVKSYBHE-UHFFFAOYSA-N
XLogP4.21
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[5-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[5-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-2-fluorobenzonitrile (CID 18723423) is 4-[4-[5-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[5-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[5-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-2-fluorobenzonitrile is N#Cc1ccc(N2CCN(C3CC4CC(N5CCN(c6ccc(C#N)c(F)c6)CC5)CC4C3)CC2)cc1F.
What is the InChIKey of 4-[4-[5-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-2-fluorobenzonitrile?
The InChIKey is XXASYTKVKSYBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6/c31-29-17-25(3-1-21(29)19-33)35-5-9-37(10-6-35)27-13-23-15-28(16-24(23)14-27)38-11-7-36(8-12-38)26-4-2-22(20-34)30(32)18-26/h1-4,17-18,23-24,27-28H,5-16H2.
What are the key properties of 4-[4-[5-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-2-fluorobenzonitrile?
4-[4-[5-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-2-fluorobenzonitrile has a molecular weight of 516.64 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 18723423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).