2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile

C24H26F2N4O2 — CID 58996515

IUPAC2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile
SMILES[C-]#[N+]c1ccc(OCCCN2CCN(CCCOc3ccc(C#N)c(F)c3)CC2)cc1F
InChIInChI=1S/C24H26F2N4O2/c1-28-24-7-6-21(17-23(24)26)32-15-3-9-30-12-10-29(11-13-30)8-2-14-31-20-5-4-19(18-27)22(25)16-20/h4-7,16-17H,2-3,8-15H2
InChIKeyIOJVTLFWCYHEFG-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.24
Rot. Bonds10

About 2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile

2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile (PubChem CID 58996515) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile
PubChem CID58996515
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile
SMILES[C-]#[N+]c1ccc(OCCCN2CCN(CCCOc3ccc(C#N)c(F)c3)CC2)cc1F
InChIInChI=1S/C24H26F2N4O2/c1-28-24-7-6-21(17-23(24)26)32-15-3-9-30-12-10-29(11-13-30)8-2-14-31-20-5-4-19(18-27)22(25)16-20/h4-7,16-17H,2-3,8-15H2
InChIKeyIOJVTLFWCYHEFG-UHFFFAOYSA-N
XLogP4.24
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile?
The IUPAC name of 2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile (CID 58996515) is 2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile is [C-]#[N+]c1ccc(OCCCN2CCN(CCCOc3ccc(C#N)c(F)c3)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile?
The InChIKey is IOJVTLFWCYHEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c1-28-24-7-6-21(17-23(24)26)32-15-3-9-30-12-10-29(11-13-30)8-2-14-31-20-5-4-19(18-27)22(25)16-20/h4-7,16-17H,2-3,8-15H2.
What are the key properties of 2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile?
2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile has a molecular weight of 440.49 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 58996515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).