3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile

C21H22FN3O — CID 35137953

IUPAC3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCCc1ccc(C(=O)N2CCN(Cc3cc(C#N)ccc3F)CC2)cc1
InChIInChI=1S/C21H22FN3O/c1-2-16-3-6-18(7-4-16)21(26)25-11-9-24(10-12-25)15-19-13-17(14-23)5-8-20(19)22/h3-8,13H,2,9-12,15H2,1H3
InChIKeyNJKZLEJOQBYYKI-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.22
Rot. Bonds4

About 3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile

3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 35137953) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID35137953
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCCc1ccc(C(=O)N2CCN(Cc3cc(C#N)ccc3F)CC2)cc1
InChIInChI=1S/C21H22FN3O/c1-2-16-3-6-18(7-4-16)21(26)25-11-9-24(10-12-25)15-19-13-17(14-23)5-8-20(19)22/h3-8,13H,2,9-12,15H2,1H3
InChIKeyNJKZLEJOQBYYKI-UHFFFAOYSA-N
XLogP3.22
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
(4-bromophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23824420
(3,4-difluorophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23736422
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
4-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 32772147
4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344628
3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 63340295
4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 17405678
4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile
CID 50953538

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile (CID 35137953) is 3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile is CCc1ccc(C(=O)N2CCN(Cc3cc(C#N)ccc3F)CC2)cc1.
What is the InChIKey of 3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is NJKZLEJOQBYYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-2-16-3-6-18(7-4-16)21(26)25-11-9-24(10-12-25)15-19-13-17(14-23)5-8-20(19)22/h3-8,13H,2,9-12,15H2,1H3.
What are the key properties of 3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile?
3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 351.43 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 35137953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).