(4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one

C18H20F3N3O4 — CID 165090445

IUPAC(4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one
SMILESO=C1C[C@H](CCC(=O)N2CC(c3noc(C45CC(C(F)(F)F)(C4)C5)n3)C2)CO1
InChIInChI=1S/C18H20F3N3O4/c19-18(20,21)17-7-16(8-17,9-17)15-22-14(23-28-15)11-4-24(5-11)12(25)2-1-10-3-13(26)27-6-10/h10-11H,1-9H2/t10-,16?,17?/m0/s1
InChIKeyWPMBVCAFAOQJBP-DTUOUAAVSA-N
MW399.37 g/mol
LogP2.32
Rot. Bonds5

About (4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one

(4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one (PubChem CID 165090445) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is (4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one
PubChem CID165090445
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name(4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one
SMILESO=C1C[C@H](CCC(=O)N2CC(c3noc(C45CC(C(F)(F)F)(C4)C5)n3)C2)CO1
InChIInChI=1S/C18H20F3N3O4/c19-18(20,21)17-7-16(8-17,9-17)15-22-14(23-28-15)11-4-24(5-11)12(25)2-1-10-3-13(26)27-6-10/h10-11H,1-9H2/t10-,16?,17?/m0/s1
InChIKeyWPMBVCAFAOQJBP-DTUOUAAVSA-N
XLogP2.32
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one with MolForge

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Related Compounds

(4S)-4-[3-oxo-3-[3-[4-[3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]propyl]oxolan-2-one
CID 164953510
3-cyclopentyl-1-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 110224458
(4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one
CID 165062327
(4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
CID 165049352
3-cyclopentyl-1-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]propan-1-one
CID 91918900
(4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
CID 165062437
1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859268
3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 166211937
3-cyclobutyl-1-[4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]propan-1-one
CID 142573668
(4S)-4-[3-oxo-3-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]propyl]-1,3-oxazolidin-2-one
CID 162745538
3-cyclohexyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 56728032
3-cyclopentyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 63709985

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one?
The IUPAC name of (4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one (CID 165090445) is (4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one.
What is the SMILES notation for (4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one?
The canonical SMILES for (4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one is O=C1C[C@H](CCC(=O)N2CC(c3noc(C45CC(C(F)(F)F)(C4)C5)n3)C2)CO1.
What is the InChIKey of (4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one?
The InChIKey is WPMBVCAFAOQJBP-DTUOUAAVSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c19-18(20,21)17-7-16(8-17,9-17)15-22-14(23-28-15)11-4-24(5-11)12(25)2-1-10-3-13(26)27-6-10/h10-11H,1-9H2/t10-,16?,17?/m0/s1.
What are the key properties of (4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one?
(4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one has a molecular weight of 399.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one is sourced from PubChem (CID 165090445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).