3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one

C20H19F3N2O2S — CID 69058139

IUPAC3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
SMILESO=C1OC2(CN3CCC2CC3)CN1c1ccc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)15-3-1-2-13(10-15)16-4-5-17(28-16)25-12-19(27-18(25)26)11-24-8-6-14(19)7-9-24/h1-5,10,14H,6-9,11-12H2
InChIKeyIGYYOQKUEIJCPQ-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.85
Rot. Bonds2

About 3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one

3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one (PubChem CID 69058139) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one.

Molecular Properties

Compound Name3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
PubChem CID69058139
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Name3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
SMILESO=C1OC2(CN3CCC2CC3)CN1c1ccc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)15-3-1-2-13(10-15)16-4-5-17(28-16)25-12-19(27-18(25)26)11-24-8-6-14(19)7-9-24/h1-5,10,14H,6-9,11-12H2
InChIKeyIGYYOQKUEIJCPQ-UHFFFAOYSA-N
XLogP4.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 91244587
(5S)-3-[5-[3-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 91238407
(5R)-3-[5-(furan-3-yl)thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11198302
(5R)-3-(5-pyrimidin-2-ylthiophen-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11348449
N,N-dimethyl-4-[5-[(5R)-2-oxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl]thiophen-2-yl]benzamide
CID 11611285
(5S)-3-(4-thiophen-3-ylthiophen-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 91348853
(5R)-3-(4-methylthiophen-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11427027
(5R)-3-(5-pyridin-3-ylthiophen-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11325305
3-[4-(furan-3-yl)furan-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 69061351
3-(4-pyridin-2-ylfuran-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 69052268
(5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11647636
3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 69053764

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
The IUPAC name of 3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one (CID 69058139) is 3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one.
What is the SMILES notation for 3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
The canonical SMILES for 3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one is O=C1OC2(CN3CCC2CC3)CN1c1ccc(-c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
The InChIKey is IGYYOQKUEIJCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c21-20(22,23)15-3-1-2-13(10-15)16-4-5-17(28-16)25-12-19(27-18(25)26)11-24-8-6-14(19)7-9-24/h1-5,10,14H,6-9,11-12H2.
What are the key properties of 3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one has a molecular weight of 408.45 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one is sourced from PubChem (CID 69058139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).