[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C12H12F4N2O2 — CID 128988229

IUPAC[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C12H12F4N2O2/c13-8-3-9(6-19)18(5-8)11(20)7-1-2-10(17-4-7)12(14,15)16/h1-2,4,8-9,19H,3,5-6H2/t8-,9-/m0/s1
InChIKeyVDGQPKNLBYUPHW-IUCAKERBSA-N
MW292.23 g/mol
LogP1.65
Rot. Bonds2

About [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 128988229) has the molecular formula C12H12F4N2O2 and a molecular weight of 292.23 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID128988229
Molecular FormulaC12H12F4N2O2
Molecular Weight292.23 g/mol
Exact Mass292.08
IUPAC Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C12H12F4N2O2/c13-8-3-9(6-19)18(5-8)11(20)7-1-2-10(17-4-7)12(14,15)16/h1-2,4,8-9,19H,3,5-6H2/t8-,9-/m0/s1
InChIKeyVDGQPKNLBYUPHW-IUCAKERBSA-N
XLogP1.65
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Related Compounds

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 128988217
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 62468280
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 172896627
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone
CID 128988547
(3-hydroxypyrrolidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 62917121
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 51931215
(4-aminopiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119375608
[4-(aminomethyl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119423684
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 128988214
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 128988399
1-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 128988563
(4-hydroxypiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 43424156

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 128988229) is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)nc1)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is VDGQPKNLBYUPHW-IUCAKERBSA-N. The full InChI is InChI=1S/C12H12F4N2O2/c13-8-3-9(6-19)18(5-8)11(20)7-1-2-10(17-4-7)12(14,15)16/h1-2,4,8-9,19H,3,5-6H2/t8-,9-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 292.23 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 128988229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).