4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile

C24H27FN4O — CID 143013336

IUPAC4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile
SMILESCCc1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccc(C#N)c(F)c3)CC2)c1
InChIInChI=1S/C24H27FN4O/c1-2-18-5-8-23(28-9-3-4-10-28)21(15-18)24(30)29-13-11-27(12-14-29)20-7-6-19(17-26)22(25)16-20/h5-8,15-16H,2-4,9-14H2,1H3
InChIKeyQLXWFDYMWMFXRJ-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.82
Rot. Bonds4

About 4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile

4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile (PubChem CID 143013336) has the molecular formula C24H27FN4O and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile
PubChem CID143013336
Molecular FormulaC24H27FN4O
Molecular Weight406.51 g/mol
Exact Mass406.22
IUPAC Name4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile
SMILESCCc1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccc(C#N)c(F)c3)CC2)c1
InChIInChI=1S/C24H27FN4O/c1-2-18-5-8-23(28-9-3-4-10-28)21(15-18)24(30)29-13-11-27(12-14-29)20-7-6-19(17-26)22(25)16-20/h5-8,15-16H,2-4,9-14H2,1H3
InChIKeyQLXWFDYMWMFXRJ-UHFFFAOYSA-N
XLogP3.82
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone
CID 143013308
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 86962997
2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile
CID 7434790
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
4-(azepan-1-yl)-2-ethylbenzonitrile
CID 84692086
3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-N-methyl-4-piperidin-1-ylbenzenesulfonamide
CID 11442725
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 11465586
1-(2-cyano-4-ethylphenyl)piperidine-4-carboxylic acid
CID 134499367
4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 143289155
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)methanone
CID 11649168
2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
CID 115367570
2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 163390542

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile (CID 143013336) is 4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile is CCc1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccc(C#N)c(F)c3)CC2)c1.
What is the InChIKey of 4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile?
The InChIKey is QLXWFDYMWMFXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O/c1-2-18-5-8-23(28-9-3-4-10-28)21(15-18)24(30)29-13-11-27(12-14-29)20-7-6-19(17-26)22(25)16-20/h5-8,15-16H,2-4,9-14H2,1H3.
What are the key properties of 4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile?
4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile has a molecular weight of 406.51 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 143013336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).