[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone

C20H24F4N2O3 — CID 159059374

IUPAC[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CC(OCc2ccc(C(F)(F)F)cc2F)C1)N1CC[C@H]2OCCC[C@@H]2C1
InChIInChI=1S/C20H24F4N2O3/c21-17-8-15(20(22,23)24)4-3-14(17)12-29-16-10-26(11-16)19(27)25-6-5-18-13(9-25)2-1-7-28-18/h3-4,8,13,16,18H,1-2,5-7,9-12H2/t13-,18-/m1/s1
InChIKeyJYGNOUQMSFAHGV-FZKQIMNGSA-N
MW416.42 g/mol
LogP3.67
Rot. Bonds3

About [(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone

[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone (PubChem CID 159059374) has the molecular formula C20H24F4N2O3 and a molecular weight of 416.42 g/mol. Its IUPAC name is [(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
PubChem CID159059374
Molecular FormulaC20H24F4N2O3
Molecular Weight416.42 g/mol
Exact Mass416.17
IUPAC Name[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CC(OCc2ccc(C(F)(F)F)cc2F)C1)N1CC[C@H]2OCCC[C@@H]2C1
InChIInChI=1S/C20H24F4N2O3/c21-17-8-15(20(22,23)24)4-3-14(17)12-29-16-10-26(11-16)19(27)25-6-5-18-13(9-25)2-1-7-28-18/h3-4,8,13,16,18H,1-2,5-7,9-12H2/t13-,18-/m1/s1
InChIKeyJYGNOUQMSFAHGV-FZKQIMNGSA-N
XLogP3.67
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone with MolForge

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Related Compounds

(4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen
CID 153403725
[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636429
3-[1-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]pyrrolidin-3-yl]-1,3-oxazolidin-2-one
CID 175975345
(4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one
CID 159134345
(4aR,8aS)-6-[3-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 160599739
3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid
CID 131964994
(4aR,8aS)-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386924
N-[1-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]azetidin-3-yl]acetamide
CID 175974890
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
CID 166100948
(4aR,8aS)-6-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 162161439
(4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146380743
1-(cyclobutyloxymethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 155024076

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone?
The IUPAC name of [(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone (CID 159059374) is [(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone.
What is the SMILES notation for [(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone?
The canonical SMILES for [(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone is O=C(N1CC(OCc2ccc(C(F)(F)F)cc2F)C1)N1CC[C@H]2OCCC[C@@H]2C1.
What is the InChIKey of [(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone?
The InChIKey is JYGNOUQMSFAHGV-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H24F4N2O3/c21-17-8-15(20(22,23)24)4-3-14(17)12-29-16-10-26(11-16)19(27)25-6-5-18-13(9-25)2-1-7-28-18/h3-4,8,13,16,18H,1-2,5-7,9-12H2/t13-,18-/m1/s1.
What are the key properties of [(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone?
[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone has a molecular weight of 416.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 159059374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).