3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

C18H18F3N3O2 — CID 167997248

IUPAC3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESO=C1C(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CNC2CCCCC12
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)11-7-5-10(6-8-11)16-23-17(26-24-16)13-9-22-14-4-2-1-3-12(14)15(13)25/h5-8,12-14,22H,1-4,9H2
InChIKeyDHLMZPYFCGMNNC-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.57
Rot. Bonds2

About 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (PubChem CID 167997248) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
PubChem CID167997248
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESO=C1C(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CNC2CCCCC12
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)11-7-5-10(6-8-11)16-23-17(26-24-16)13-9-22-14-4-2-1-3-12(14)15(13)25/h5-8,12-14,22H,1-4,9H2
InChIKeyDHLMZPYFCGMNNC-UHFFFAOYSA-N
XLogP3.57
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one with MolForge

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Related Compounds

6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
CID 167997330
5-cyclobutyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2781838
5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6923449
[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 3369474
3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 3998388
5-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1362600
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19614165
[(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93100919
4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 56946259
(1S,2S,3S,4R)-N-cyclopropyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337163
5-[5-(2-methylphenyl)pyrazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 75286524
5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 45498638

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (CID 167997248) is 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.
What is the SMILES notation for 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The canonical SMILES for 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is O=C1C(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CNC2CCCCC12.
What is the InChIKey of 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The InChIKey is DHLMZPYFCGMNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c19-18(20,21)11-7-5-10(6-8-11)16-23-17(26-24-16)13-9-22-14-4-2-1-3-12(14)15(13)25/h5-8,12-14,22H,1-4,9H2.
What are the key properties of 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one has a molecular weight of 365.36 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is sourced from PubChem (CID 167997248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).