[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C16H19F3N2O2 — CID 146038261

IUPAC[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C16H19F3N2O2/c1-2-15(9-22)7-11-4-6-13(15)21(11)14(23)10-3-5-12(20-8-10)16(17,18)19/h3,5,8,11,13,22H,2,4,6-7,9H2,1H3/t11-,13+,15-/m0/s1
InChIKeyYRICOFSANLSZBG-LNSITVRQSA-N
MW328.33 g/mol
LogP2.87
Rot. Bonds3

About [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 146038261) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID146038261
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C16H19F3N2O2/c1-2-15(9-22)7-11-4-6-13(15)21(11)14(23)10-3-5-12(20-8-10)16(17,18)19/h3,5,8,11,13,22H,2,4,6-7,9H2,1H3/t11-,13+,15-/m0/s1
InChIKeyYRICOFSANLSZBG-LNSITVRQSA-N
XLogP2.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Related Compounds

[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone
CID 146044948
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone
CID 146043439
formic acid;methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate
CID 166598440
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 146040260
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone
CID 146040887
3-ethyl-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one
CID 63602774
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 51931215
(4-hydroxypiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 43424156
(3-hydroxypyrrolidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 62917121
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
CID 154568140
(2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 166624419
3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 120699758

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 146038261) is [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is YRICOFSANLSZBG-LNSITVRQSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-2-15(9-22)7-11-4-6-13(15)21(11)14(23)10-3-5-12(20-8-10)16(17,18)19/h3,5,8,11,13,22H,2,4,6-7,9H2,1H3/t11-,13+,15-/m0/s1.
What are the key properties of [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 328.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 146038261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).