[4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone

C21H20ClFN4O2 — CID 52677697

IUPAC[4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3nc(-c4cccc(Cl)c4)no3)CC2)cc1F
InChIInChI=1S/C21H20ClFN4O2/c1-14-5-6-16(12-18(14)23)21(28)27-9-7-26(8-10-27)13-19-24-20(25-29-19)15-3-2-4-17(22)11-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyUASVMZQOZJTHHT-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.80
Rot. Bonds4

About [4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone

[4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 52677697) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is [4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID52677697
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name[4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3nc(-c4cccc(Cl)c4)no3)CC2)cc1F
InChIInChI=1S/C21H20ClFN4O2/c1-14-5-6-16(12-18(14)23)21(28)27-9-7-26(8-10-27)13-19-24-20(25-29-19)15-3-2-4-17(22)11-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyUASVMZQOZJTHHT-UHFFFAOYSA-N
XLogP3.80
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-4-methylphenyl)-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 38220318
(4-fluorophenyl)-[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 36954997
[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 134007172
[4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55827505
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9028953
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 55501872
[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 46099889
(3-fluorophenyl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 34823029
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 47881666
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 134051775
1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 55511207
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
CID 37083852

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone (CID 52677697) is [4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(Cc3nc(-c4cccc(Cl)c4)no3)CC2)cc1F.
What is the InChIKey of [4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is UASVMZQOZJTHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-14-5-6-16(12-18(14)23)21(28)27-9-7-26(8-10-27)13-19-24-20(25-29-19)15-3-2-4-17(22)11-15/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of [4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
[4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 414.87 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 52677697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).