2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile

C20H17ClFN5O — CID 37122929

IUPAC2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C20H17ClFN5O/c21-15-6-4-14(5-7-15)20-24-19(28-25-20)13-26-8-10-27(11-9-26)18-3-1-2-17(22)16(18)12-23/h1-7H,8-11,13H2
InChIKeyCCJQSBNIJWGZLI-UHFFFAOYSA-N
MW397.84 g/mol
LogP3.72
Rot. Bonds4

About 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile

2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile (PubChem CID 37122929) has the molecular formula C20H17ClFN5O and a molecular weight of 397.84 g/mol. Its IUPAC name is 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile
PubChem CID37122929
Molecular FormulaC20H17ClFN5O
Molecular Weight397.84 g/mol
Exact Mass397.11
IUPAC Name2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C20H17ClFN5O/c21-15-6-4-14(5-7-15)20-24-19(28-25-20)13-26-8-10-27(11-9-26)18-3-1-2-17(22)16(18)12-23/h1-7H,8-11,13H2
InChIKeyCCJQSBNIJWGZLI-UHFFFAOYSA-N
XLogP3.72
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile with MolForge

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Related Compounds

4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile
CID 133310452
6-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 133433136
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015572
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9028953
2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]phenol
CID 27156351
5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46558716
[3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752611
3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 42530638
4-chloro-5-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 17434295
4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 38884826
3-(4-chlorophenyl)-5-[[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 26044514
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 750957

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile (CID 37122929) is 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile is N#Cc1c(F)cccc1N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile?
The InChIKey is CCJQSBNIJWGZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O/c21-15-6-4-14(5-7-15)20-24-19(28-25-20)13-26-8-10-27(11-9-26)18-3-1-2-17(22)16(18)12-23/h1-7H,8-11,13H2.
What are the key properties of 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile?
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile has a molecular weight of 397.84 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 37122929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).