5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile

C24H26F2N4O2 — CID 123452490

IUPAC5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile
SMILES[C-]#[N+]c1cc(F)c(CCN2CCN(CCc3cc(OC)c(C#N)cc3F)CC2)cc1OC
InChIInChI=1S/C24H26F2N4O2/c1-28-22-15-21(26)18(14-24(22)32-3)5-7-30-10-8-29(9-11-30)6-4-17-13-23(31-2)19(16-27)12-20(17)25/h12-15H,4-11H2,2-3H3
InChIKeyFMTJOPGBYKWNDZ-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.81
Rot. Bonds8

About 5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile

5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile (PubChem CID 123452490) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is 5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile
PubChem CID123452490
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile
SMILES[C-]#[N+]c1cc(F)c(CCN2CCN(CCc3cc(OC)c(C#N)cc3F)CC2)cc1OC
InChIInChI=1S/C24H26F2N4O2/c1-28-22-15-21(26)18(14-24(22)32-3)5-7-30-10-8-29(9-11-30)6-4-17-13-23(31-2)19(16-27)12-20(17)25/h12-15H,4-11H2,2-3H3
InChIKeyFMTJOPGBYKWNDZ-UHFFFAOYSA-N
XLogP3.81
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile?
The IUPAC name of 5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile (CID 123452490) is 5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile is [C-]#[N+]c1cc(F)c(CCN2CCN(CCc3cc(OC)c(C#N)cc3F)CC2)cc1OC.
What is the InChIKey of 5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile?
The InChIKey is FMTJOPGBYKWNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c1-28-22-15-21(26)18(14-24(22)32-3)5-7-30-10-8-29(9-11-30)6-4-17-13-23(31-2)19(16-27)12-20(17)25/h12-15H,4-11H2,2-3H3.
What are the key properties of 5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile?
5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile has a molecular weight of 440.49 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 123452490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).