2-[4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl]benzonitrile

C20H17F2N3O2 — CID 70708727

IUPAC2-[4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)CCc2ccc(F)c(F)c2)CC1=O
InChIInChI=1S/C20H17F2N3O2/c21-16-7-5-14(11-17(16)22)6-8-19(26)24-9-10-25(20(27)13-24)18-4-2-1-3-15(18)12-23/h1-5,7,11H,6,8-10,13H2
InChIKeyXMYJOUXLDLNJEY-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.64
Rot. Bonds4

About 2-[4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl]benzonitrile

2-[4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl]benzonitrile (PubChem CID 70708727) has the molecular formula C20H17F2N3O2 and a molecular weight of 369.37 g/mol. Its IUPAC name is 2-[4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl]benzonitrile
PubChem CID70708727
Molecular FormulaC20H17F2N3O2
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Name2-[4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)CCc2ccc(F)c(F)c2)CC1=O
InChIInChI=1S/C20H17F2N3O2/c21-16-7-5-14(11-17(16)22)6-8-19(26)24-9-10-25(20(27)13-24)18-4-2-1-3-15(18)12-23/h1-5,7,11H,6,8-10,13H2
InChIKeyXMYJOUXLDLNJEY-UHFFFAOYSA-N
XLogP2.64
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl]benzonitrile (CID 70708727) is 2-[4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(C(=O)CCc2ccc(F)c(F)c2)CC1=O.
What is the InChIKey of 2-[4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl]benzonitrile?
The InChIKey is XMYJOUXLDLNJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2/c21-16-7-5-14(11-17(16)22)6-8-19(26)24-9-10-25(20(27)13-24)18-4-2-1-3-15(18)12-23/h1-5,7,11H,6,8-10,13H2.
What are the key properties of 2-[4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl]benzonitrile?
2-[4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl]benzonitrile has a molecular weight of 369.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl]benzonitrile is sourced from PubChem (CID 70708727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).