3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile

C17H22FN3 — CID 60745013

IUPAC3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN2CCN(C3CCCC3)CC2)c1
InChIInChI=1S/C17H22FN3/c18-17-6-5-14(12-19)11-15(17)13-20-7-9-21(10-8-20)16-3-1-2-4-16/h5-6,11,16H,1-4,7-10,13H2
InChIKeyAKQHUOSYJYSXBW-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.76
Rot. Bonds3

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

3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 60745013) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID60745013
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN2CCN(C3CCCC3)CC2)c1
InChIInChI=1S/C17H22FN3/c18-17-6-5-14(12-19)11-15(17)13-20-7-9-21(10-8-20)16-3-1-2-4-16/h5-6,11,16H,1-4,7-10,13H2
InChIKeyAKQHUOSYJYSXBW-UHFFFAOYSA-N
XLogP2.76
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581
3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 42927921
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 28744995
1-cyclopentyl-4-[(2-fluorophenyl)methyl]piperazine
CID 740956
3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 61297606
4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 36800430
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
4-fluoro-3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103657062

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile (CID 60745013) is 3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CN2CCN(C3CCCC3)CC2)c1.
What is the InChIKey of 3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is AKQHUOSYJYSXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c18-17-6-5-14(12-19)11-15(17)13-20-7-9-21(10-8-20)16-3-1-2-4-16/h5-6,11,16H,1-4,7-10,13H2.
What are the key properties of 3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 287.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 60745013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).