[(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

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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).