3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile

C20H27FN4O2 — CID 136524898

IUPAC3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCCCN3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C20H27FN4O2/c21-18-15-17(16-22)4-5-19(18)24-7-9-25(10-8-24)20(26)3-1-2-6-23-11-13-27-14-12-23/h4-5,15H,1-3,6-14H2
InChIKeySOGXRWCNOZAGDA-UHFFFAOYSA-N
MW374.46 g/mol
LogP1.85
Rot. Bonds6

About 3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile

3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile (PubChem CID 136524898) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile
PubChem CID136524898
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCCCN3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C20H27FN4O2/c21-18-15-17(16-22)4-5-19(18)24-7-9-25(10-8-24)20(26)3-1-2-6-23-11-13-27-14-12-23/h4-5,15H,1-3,6-14H2
InChIKeySOGXRWCNOZAGDA-UHFFFAOYSA-N
XLogP1.85
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 133282766
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 41388584
3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133478994
2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate
CID 86797298
3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide
CID 91606916
3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile
CID 111976716
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
CID 55831676
3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile
CID 136547293

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile (CID 136524898) is 3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)CCCCN3CCOCC3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile?
The InChIKey is SOGXRWCNOZAGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c21-18-15-17(16-22)4-5-19(18)24-7-9-25(10-8-24)20(26)3-1-2-6-23-11-13-27-14-12-23/h4-5,15H,1-3,6-14H2.
What are the key properties of 3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile has a molecular weight of 374.46 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 136524898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).