2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile

C24H23F3N4O2 — CID 59810985

IUPAC2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)cccc1C(F)(F)F
InChIInChI=1S/C24H23F3N4O2/c25-24(26,27)20-8-5-9-21(19(20)16-28)30-14-12-29(13-15-30)10-3-4-11-31-22(32)17-6-1-2-7-18(17)23(31)33/h1-2,5-9H,3-4,10-15H2
InChIKeyFOMPTLPCPVOAIJ-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.78
Rot. Bonds6

About 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile

2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile (PubChem CID 59810985) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
PubChem CID59810985
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)cccc1C(F)(F)F
InChIInChI=1S/C24H23F3N4O2/c25-24(26,27)20-8-5-9-21(19(20)16-28)30-14-12-29(13-15-30)10-3-4-11-31-22(32)17-6-1-2-7-18(17)23(31)33/h1-2,5-9H,3-4,10-15H2
InChIKeyFOMPTLPCPVOAIJ-UHFFFAOYSA-N
XLogP3.78
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
2-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 51357647
2-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 146444216
2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 171327378
6-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-amine
CID 139693229
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181
2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile
CID 110923709
2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride
CID 67836671
1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155552799
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088491
2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 69480980

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile (CID 59810985) is 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile is N#Cc1c(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)cccc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The InChIKey is FOMPTLPCPVOAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c25-24(26,27)20-8-5-9-21(19(20)16-28)30-14-12-29(13-15-30)10-3-4-11-31-22(32)17-6-1-2-7-18(17)23(31)33/h1-2,5-9H,3-4,10-15H2.
What are the key properties of 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile has a molecular weight of 456.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59810985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).