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

C19H13F6N3O3S — CID 121095970

IUPAC3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=1S/C19H13F6N3O3S/c20-18(21,22)13-4-6-15(7-5-13)32(29,30)28-9-12(10-28)17-26-16(27-31-17)11-2-1-3-14(8-11)19(23,24)25/h1-8,12H,9-10H2
InChIKeyGSYMYSXZVTVQPF-UHFFFAOYSA-N
MW477.39 g/mol
LogP4.56
Rot. Bonds4

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

3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole (PubChem CID 121095970) has the molecular formula C19H13F6N3O3S and a molecular weight of 477.39 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
PubChem CID121095970
Molecular FormulaC19H13F6N3O3S
Molecular Weight477.39 g/mol
Exact Mass477.06
IUPAC Name3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=1S/C19H13F6N3O3S/c20-18(21,22)13-4-6-15(7-5-13)32(29,30)28-9-12(10-28)17-26-16(27-31-17)11-2-1-3-14(8-11)19(23,24)25/h1-8,12H,9-10H2
InChIKeyGSYMYSXZVTVQPF-UHFFFAOYSA-N
XLogP4.56
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 121095977
3-(3-methylphenyl)-5-[1-(4-methylphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 71451181
5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 121095960
5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 92726377
5-[1-(2-ethoxyphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 121095965
1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095594
5-[1-(benzenesulfonyl)azetidin-3-yl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 121095496
2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide
CID 71784129
3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121098873
3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 3225979
5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 3920462
5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42585119

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole (CID 121095970) is 3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is GSYMYSXZVTVQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O3S/c20-18(21,22)13-4-6-15(7-5-13)32(29,30)28-9-12(10-28)17-26-16(27-31-17)11-2-1-3-14(8-11)19(23,24)25/h1-8,12H,9-10H2.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 477.39 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 121095970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).