4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile

C24H26F2N4O2 — CID 67135650

IUPAC4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCCCN2CCN(CCCOc3ccc(C#N)cc3F)CC2)c(F)c1
InChIInChI=1S/C24H26F2N4O2/c25-21-15-19(17-27)3-5-23(21)31-13-1-7-29-9-11-30(12-10-29)8-2-14-32-24-6-4-20(18-28)16-22(24)26/h3-6,15-16H,1-2,7-14H2
InChIKeyWLKODYNTUXIUKL-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.56
Rot. Bonds10

About 4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile

4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile (PubChem CID 67135650) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is 4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile
PubChem CID67135650
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCCCN2CCN(CCCOc3ccc(C#N)cc3F)CC2)c(F)c1
InChIInChI=1S/C24H26F2N4O2/c25-21-15-19(17-27)3-5-23(21)31-13-1-7-29-9-11-30(12-10-29)8-2-14-32-24-6-4-20(18-28)16-22(24)26/h3-6,15-16H,1-2,7-14H2
InChIKeyWLKODYNTUXIUKL-UHFFFAOYSA-N
XLogP3.56
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile (CID 67135650) is 4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile is N#Cc1ccc(OCCCN2CCN(CCCOc3ccc(C#N)cc3F)CC2)c(F)c1.
What is the InChIKey of 4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile?
The InChIKey is WLKODYNTUXIUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c25-21-15-19(17-27)3-5-23(21)31-13-1-7-29-9-11-30(12-10-29)8-2-14-32-24-6-4-20(18-28)16-22(24)26/h3-6,15-16H,1-2,7-14H2.
What are the key properties of 4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile?
4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile has a molecular weight of 440.49 g/mol, XLogP of 3.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 67135650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).