2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile

C24H23F2N3O3 — CID 57331542

IUPAC2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile
SMILESCc1c(CCN2CCN(C(=O)Cc3cc(F)c(C#N)cc3F)CC2)ccc2c1COC2=O
InChIInChI=1S/C24H23F2N3O3/c1-15-16(2-3-19-20(15)14-32-24(19)31)4-5-28-6-8-29(9-7-28)23(30)12-17-10-22(26)18(13-27)11-21(17)25/h2-3,10-11H,4-9,12,14H2,1H3
InChIKeyXSNLAQTXCNEVIY-UHFFFAOYSA-N
MW439.46 g/mol
LogP2.74
Rot. Bonds5

About 2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile

2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile (PubChem CID 57331542) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is 2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile
PubChem CID57331542
Molecular FormulaC24H23F2N3O3
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Name2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile
SMILESCc1c(CCN2CCN(C(=O)Cc3cc(F)c(C#N)cc3F)CC2)ccc2c1COC2=O
InChIInChI=1S/C24H23F2N3O3/c1-15-16(2-3-19-20(15)14-32-24(19)31)4-5-28-6-8-29(9-7-28)23(30)12-17-10-22(26)18(13-27)11-21(17)25/h2-3,10-11H,4-9,12,14H2,1H3
InChIKeyXSNLAQTXCNEVIY-UHFFFAOYSA-N
XLogP2.74
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile (CID 57331542) is 2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile is Cc1c(CCN2CCN(C(=O)Cc3cc(F)c(C#N)cc3F)CC2)ccc2c1COC2=O.
What is the InChIKey of 2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile?
The InChIKey is XSNLAQTXCNEVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-15-16(2-3-19-20(15)14-32-24(19)31)4-5-28-6-8-29(9-7-28)23(30)12-17-10-22(26)18(13-27)11-21(17)25/h2-3,10-11H,4-9,12,14H2,1H3.
What are the key properties of 2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile?
2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile has a molecular weight of 439.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 57331542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).