2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone

C19H17F3N2O2 — CID 158279010

IUPAC2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESO=C(Cc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H17F3N2O2/c20-19(21,22)17-6-5-13(9-24-17)16(25)7-11-1-3-12(4-2-11)18-15-8-14(26-18)10-23-15/h1-6,9,14-15,18,23H,7-8,10H2/t14-,15-,18+/m0/s1
InChIKeyGJYYMHFZOOBWQF-RLFYNMQTSA-N
MW362.35 g/mol
LogP3.33
Rot. Bonds4

About 2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone

2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 158279010) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is 2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID158279010
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESO=C(Cc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H17F3N2O2/c20-19(21,22)17-6-5-13(9-24-17)16(25)7-11-1-3-12(4-2-11)18-15-8-14(26-18)10-23-15/h1-6,9,14-15,18,23H,7-8,10H2/t14-,15-,18+/m0/s1
InChIKeyGJYYMHFZOOBWQF-RLFYNMQTSA-N
XLogP3.33
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone with MolForge

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Related Compounds

N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-3-yl)phenyl]-6-(trifluoromethyl)pyridin-3-amine
CID 145007788
2-[4-[(3R)-piperidin-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 58315615
6-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridine-3-carboxamide;N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-amine
CID 162200597
5-(2-fluoropropan-2-yl)-N-[4-[(1R,3S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyrazin-2-amine
CID 145007787
1-(6-methyl-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 114971487
2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone;hydrobromide
CID 131636933
N-[[4-[(2R)-morpholin-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 58315627
4-(cyclopropylmethoxy)-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide
CID 118695720
N-[(4-morpholin-2-ylphenyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 67240344
N'-[2-(4-fluorophenyl)acetyl]-6-(trifluoromethyl)pyridine-3-carbohydrazide
CID 34569979
3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile
CID 68703655
bis[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 87948655

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone (CID 158279010) is 2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone is O=C(Cc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is GJYYMHFZOOBWQF-RLFYNMQTSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c20-19(21,22)17-6-5-13(9-24-17)16(25)7-11-1-3-12(4-2-11)18-15-8-14(26-18)10-23-15/h1-6,9,14-15,18,23H,7-8,10H2/t14-,15-,18+/m0/s1.
What are the key properties of 2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 362.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 158279010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).