3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole

C20H18F4N4O4S — CID 118384861

IUPAC3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(Cc3cccc(F)c3)no2)CC1
InChIInChI=1S/C20H18F4N4O4S/c21-15-3-1-2-14(12-15)13-18-25-19(32-26-18)27-8-10-28(11-9-27)33(29,30)17-6-4-16(5-7-17)31-20(22,23)24/h1-7,12H,8-11,13H2
InChIKeyPSDKVPXHHCTWCZ-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.21
Rot. Bonds6

About 3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole

3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole (PubChem CID 118384861) has the molecular formula C20H18F4N4O4S and a molecular weight of 486.45 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
PubChem CID118384861
Molecular FormulaC20H18F4N4O4S
Molecular Weight486.45 g/mol
Exact Mass486.10
IUPAC Name3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(Cc3cccc(F)c3)no2)CC1
InChIInChI=1S/C20H18F4N4O4S/c21-15-3-1-2-14(12-15)13-18-25-19(32-26-18)27-8-10-28(11-9-27)33(29,30)17-6-4-16(5-7-17)31-20(22,23)24/h1-7,12H,8-11,13H2
InChIKeyPSDKVPXHHCTWCZ-UHFFFAOYSA-N
XLogP3.21
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazol-3-yl]methanol
CID 118384872
3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
CID 118385233
1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 31774817
1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
CID 5198620
3-tert-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
CID 118385016
N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 99802899
3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32705328
3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
CID 118385082
5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 144923197
1-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187
5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
CID 4090160
1-(4-ethoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 17338187

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole (CID 118384861) is 3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(Cc3cccc(F)c3)no2)CC1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole?
The InChIKey is PSDKVPXHHCTWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O4S/c21-15-3-1-2-14(12-15)13-18-25-19(32-26-18)27-8-10-28(11-9-27)33(29,30)17-6-4-16(5-7-17)31-20(22,23)24/h1-7,12H,8-11,13H2.
What are the key properties of 3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole?
3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole has a molecular weight of 486.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 118384861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).