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

C20H18ClF3N4O3S — CID 112804232

IUPAC3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2noc(-c3ccccc3)n2)CC1
InChIInChI=1S/C20H18ClF3N4O3S/c21-17-7-6-15(12-16(17)20(22,23)24)32(29,30)28-10-8-27(9-11-28)13-18-25-19(31-26-18)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyFRWDNBRDCVBJAG-UHFFFAOYSA-N
MW486.90 g/mol
LogP3.92
Rot. Bonds5

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

3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 112804232) has the molecular formula C20H18ClF3N4O3S and a molecular weight of 486.90 g/mol. Its IUPAC name is 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
PubChem CID112804232
Molecular FormulaC20H18ClF3N4O3S
Molecular Weight486.90 g/mol
Exact Mass486.07
IUPAC Name3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2noc(-c3ccccc3)n2)CC1
InChIInChI=1S/C20H18ClF3N4O3S/c21-17-7-6-15(12-16(17)20(22,23)24)32(29,30)28-10-8-27(9-11-28)13-18-25-19(31-26-18)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyFRWDNBRDCVBJAG-UHFFFAOYSA-N
XLogP3.92
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.90
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692236
3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42692231
1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 112804268
3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 27635164
5-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692237
5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692229
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3436857
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-ethylpiperazine;hydrochloride
CID 17390369
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazine
CID 37250678
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine
CID 46633503
4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34686570
5-(4-fluorophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 167279716

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole (CID 112804232) is 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole is O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2noc(-c3ccccc3)n2)CC1.
What is the InChIKey of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is FRWDNBRDCVBJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O3S/c21-17-7-6-15(12-16(17)20(22,23)24)32(29,30)28-10-8-27(9-11-28)13-18-25-19(31-26-18)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 486.90 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 112804232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).