[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone

C19H19F3N2O4 — CID 56722009

IUPAC[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone
SMILESO=C(c1coc(COc2cccc(C(F)(F)F)c2)n1)N1[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C19H19F3N2O4/c20-19(21,22)11-2-1-3-15(6-11)27-10-17-23-16(9-28-17)18(26)24-12-4-5-13(24)8-14(25)7-12/h1-3,6,9,12-14,25H,4-5,7-8,10H2/t12-,13+,14?
InChIKeyDLZFPBHFUSAQHP-PBWFPOADSA-N
MW396.37 g/mol
LogP3.40
Rot. Bonds4

About [(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone

[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone (PubChem CID 56722009) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is [(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone
PubChem CID56722009
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone
SMILESO=C(c1coc(COc2cccc(C(F)(F)F)c2)n1)N1[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C19H19F3N2O4/c20-19(21,22)11-2-1-3-15(6-11)27-10-17-23-16(9-28-17)18(26)24-12-4-5-13(24)8-14(25)7-12/h1-3,6,9,12-14,25H,4-5,7-8,10H2/t12-,13+,14?
InChIKeyDLZFPBHFUSAQHP-PBWFPOADSA-N
XLogP3.40
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-(quinolin-6-yloxymethyl)-1,3-oxazol-4-yl]methanone
CID 56722755
[2-(2-hydroxyethyl)piperidin-1-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone
CID 45239467
(3-methoxypiperidin-1-yl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone
CID 45200891
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 45224537
N-[[(2S)-oxan-2-yl]methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 42154892
N-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 45171870
N-prop-2-enyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 42245332
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 63762528
N-(1,4-dioxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 56701361
methyl 2-[methyl-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carbonyl]amino]acetate
CID 42393681
N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 26410425
N-[(5-methyl-1H-imidazol-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 26390943

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of [(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone (CID 56722009) is [(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone is O=C(c1coc(COc2cccc(C(F)(F)F)c2)n1)N1[C@@H]2CC[C@H]1CC(O)C2.
What is the InChIKey of [(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is DLZFPBHFUSAQHP-PBWFPOADSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c20-19(21,22)11-2-1-3-15(6-11)27-10-17-23-16(9-28-17)18(26)24-12-4-5-13(24)8-14(25)7-12/h1-3,6,9,12-14,25H,4-5,7-8,10H2/t12-,13+,14?.
What are the key properties of [(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone?
[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 396.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 56722009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).