5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile

C17H16FN3O2 — CID 71996595

IUPAC5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCN(c3ccc(F)cc3C#N)CC2)o1
InChIInChI=1S/C17H16FN3O2/c1-12-2-5-16(23-12)17(22)21-8-6-20(7-9-21)15-4-3-14(18)10-13(15)11-19/h2-5,10H,6-9H2,1H3
InChIKeyUKZODISEUPAZIP-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.56
Rot. Bonds2

About 5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile

5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 71996595) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID71996595
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCN(c3ccc(F)cc3C#N)CC2)o1
InChIInChI=1S/C17H16FN3O2/c1-12-2-5-16(23-12)17(22)21-8-6-20(7-9-21)15-4-3-14(18)10-13(15)11-19/h2-5,10H,6-9H2,1H3
InChIKeyUKZODISEUPAZIP-UHFFFAOYSA-N
XLogP2.56
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile
CID 84596123
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile
CID 133355102
2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile
CID 133318009
5,6-dimethyl-3-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133279903
(5-methylfuran-2-yl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277323
2-[[3-[4-(5-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]methoxy]benzonitrile
CID 86953039
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone
CID 9369945
2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile
CID 133322435
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile
CID 63667343

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile (CID 71996595) is 5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile is Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3C#N)CC2)o1.
What is the InChIKey of 5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is UKZODISEUPAZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-12-2-5-16(23-12)17(22)21-8-6-20(7-9-21)15-4-3-14(18)10-13(15)11-19/h2-5,10H,6-9H2,1H3.
What are the key properties of 5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile?
5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 313.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 71996595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).