3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

C16H18F3N3O2 — CID 133129629

IUPAC3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESO=C(c1ccncc1)N1C[C@H]2CC[C@@H](C1)N(C(=O)CC(F)(F)F)C2
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)7-14(23)22-9-11-1-2-13(22)10-21(8-11)15(24)12-3-5-20-6-4-12/h3-6,11,13H,1-2,7-10H2/t11-,13+/m1/s1
InChIKeyWOFMGTKNVYCZGJ-YPMHNXCESA-N
MW341.33 g/mol
LogP2.10
Rot. Bonds2

About 3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (PubChem CID 133129629) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
PubChem CID133129629
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESO=C(c1ccncc1)N1C[C@H]2CC[C@@H](C1)N(C(=O)CC(F)(F)F)C2
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)7-14(23)22-9-11-1-2-13(22)10-21(8-11)15(24)12-3-5-20-6-4-12/h3-6,11,13H,1-2,7-10H2/t11-,13+/m1/s1
InChIKeyWOFMGTKNVYCZGJ-YPMHNXCESA-N
XLogP2.10
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenoxy-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133115402
1-[2-oxo-2-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-2-one
CID 72881920
2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72935162
2-[2-methoxyethyl(methyl)amino]-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 155561635
[(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72920406
1-[3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 156603609
6-methyl-3-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
CID 72873074
[(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72908143
3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133118031
1-[(1R,5S)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
CID 133134019
1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone
CID 156606550
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
CID 72891368

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (CID 133129629) is 3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is O=C(c1ccncc1)N1C[C@H]2CC[C@@H](C1)N(C(=O)CC(F)(F)F)C2.
What is the InChIKey of 3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The InChIKey is WOFMGTKNVYCZGJ-YPMHNXCESA-N. The full InChI is InChI=1S/C16H18F3N3O2/c17-16(18,19)7-14(23)22-9-11-1-2-13(22)10-21(8-11)15(24)12-3-5-20-6-4-12/h3-6,11,13H,1-2,7-10H2/t11-,13+/m1/s1.
What are the key properties of 3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one has a molecular weight of 341.33 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is sourced from PubChem (CID 133129629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).