oxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone

C13H16F3N3O3 — CID 129416204

IUPACoxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CC[C@H](c2noc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)12-17-10(18-22-12)9-1-4-19(7-9)11(20)8-2-5-21-6-3-8/h8-9H,1-7H2/t9-/m0/s1
InChIKeyAHEACAGJWMKALN-VIFPVBQESA-N
MW319.28 g/mol
LogP1.83
Rot. Bonds2

About oxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone

oxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 129416204) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is oxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID129416204
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Nameoxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CC[C@H](c2noc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)12-17-10(18-22-12)9-1-4-19(7-9)11(20)8-2-5-21-6-3-8/h8-9H,1-7H2/t9-/m0/s1
InChIKeyAHEACAGJWMKALN-VIFPVBQESA-N
XLogP1.83
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-oxolan-2-yl]-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 129417973
2-ethoxy-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]ethanone
CID 121019682
furan-3-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 129417650
(6-methyl-3-pyridinyl)-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 129418311
[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 95829883
(2-methylpyrazol-3-yl)-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 129416553
(1-methylpyrrol-2-yl)-[(3R)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 129417627
(Z)-3-phenyl-1-[(3R)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 129447731
(5-methyl-1H-pyrazol-3-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 119102453
2-phenoxy-1-[(3R)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]ethanone
CID 129417967
2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]ethanone
CID 129417108
2,1,3-benzothiadiazol-5-yl-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 121019691

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of oxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone (CID 129416204) is oxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for oxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for oxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone is O=C(C1CCOCC1)N1CC[C@H](c2noc(C(F)(F)F)n2)C1.
What is the InChIKey of oxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is AHEACAGJWMKALN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16F3N3O3/c14-13(15,16)12-17-10(18-22-12)9-1-4-19(7-9)11(20)8-2-5-21-6-3-8/h8-9H,1-7H2/t9-/m0/s1.
What are the key properties of oxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
oxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 319.28 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129416204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).