3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole

C15H16F3N3O3S — CID 121098873

IUPAC3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C15H16F3N3O3S/c1-9(2)13-19-14(24-20-13)10-7-21(8-10)25(22,23)12-5-3-4-11(6-12)15(16,17)18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyUIIRNTHJBKHUOR-UHFFFAOYSA-N
MW375.37 g/mol
LogP3.00
Rot. Bonds4

About 3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole

3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole (PubChem CID 121098873) has the molecular formula C15H16F3N3O3S and a molecular weight of 375.37 g/mol. Its IUPAC name is 3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
PubChem CID121098873
Molecular FormulaC15H16F3N3O3S
Molecular Weight375.37 g/mol
Exact Mass375.09
IUPAC Name3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C15H16F3N3O3S/c1-9(2)13-19-14(24-20-13)10-7-21(8-10)25(22,23)12-5-3-4-11(6-12)15(16,17)18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyUIIRNTHJBKHUOR-UHFFFAOYSA-N
XLogP3.00
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 118984605
3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121095970
5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 121095977
5-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 121098877
3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 55531129
5-(1-cyclopropylsulfonylazetidin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 121098870
3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 3225979
2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169414423
5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 92726377
(3aR,4S,6aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 66590521
(6aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 67414284
5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 121095960

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole (CID 121098873) is 3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole is CC(C)c1noc(C2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)n1.
What is the InChIKey of 3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is UIIRNTHJBKHUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S/c1-9(2)13-19-14(24-20-13)10-7-21(8-10)25(22,23)12-5-3-4-11(6-12)15(16,17)18/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 375.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 121098873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).