3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole

C18H16F3N5O4S — CID 24731373

IUPAC3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(c2nc(-c3ccnnc3)no2)CC1
InChIInChI=1S/C18H16F3N5O4S/c19-18(20,21)29-14-1-3-15(4-2-14)31(27,28)26-9-6-12(7-10-26)17-24-16(25-30-17)13-5-8-22-23-11-13/h1-5,8,11-12H,6-7,9-10H2
InChIKeyDYBFDABMGMVSBP-UHFFFAOYSA-N
MW455.42 g/mol
LogP2.99
Rot. Bonds5

About 3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole

3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 24731373) has the molecular formula C18H16F3N5O4S and a molecular weight of 455.42 g/mol. Its IUPAC name is 3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
PubChem CID24731373
Molecular FormulaC18H16F3N5O4S
Molecular Weight455.42 g/mol
Exact Mass455.09
IUPAC Name3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(c2nc(-c3ccnnc3)no2)CC1
InChIInChI=1S/C18H16F3N5O4S/c19-18(20,21)29-14-1-3-15(4-2-14)31(27,28)26-9-6-12(7-10-26)17-24-16(25-30-17)13-5-8-22-23-11-13/h1-5,8,11-12H,6-7,9-10H2
InChIKeyDYBFDABMGMVSBP-UHFFFAOYSA-N
XLogP2.99
TPSA111.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-phenyl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 24731349
5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46096587
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42585119
5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 4024478
5-cyclohexyl-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075266
3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 650498
5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 27543125
5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 19324632
4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]morpholine
CID 118314272
5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 3920462
3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 46096607

Frequently Asked Questions

What is the IUPAC name of 3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole (CID 24731373) is 3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(c2nc(-c3ccnnc3)no2)CC1.
What is the InChIKey of 3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is DYBFDABMGMVSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O4S/c19-18(20,21)29-14-1-3-15(4-2-14)31(27,28)26-9-6-12(7-10-26)17-24-16(25-30-17)13-5-8-22-23-11-13/h1-5,8,11-12H,6-7,9-10H2.
What are the key properties of 3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 455.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 24731373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).