[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

C11H11F4N3O2 — CID 128988465

IUPAC[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(C(F)(F)F)nc1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C11H11F4N3O2/c12-7-1-8(5-19)18(4-7)9(20)6-2-16-10(17-3-6)11(13,14)15/h2-3,7-8,19H,1,4-5H2/t7-,8-/m0/s1
InChIKeyNAEVPCUNHSYWGT-YUMQZZPRSA-N
MW293.22 g/mol
LogP1.04
Rot. Bonds2

About [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 128988465) has the molecular formula C11H11F4N3O2 and a molecular weight of 293.22 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID128988465
Molecular FormulaC11H11F4N3O2
Molecular Weight293.22 g/mol
Exact Mass293.08
IUPAC Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(C(F)(F)F)nc1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C11H11F4N3O2/c12-7-1-8(5-19)18(4-7)9(20)6-2-16-10(17-3-6)11(13,14)15/h2-3,7-8,19H,1,4-5H2/t7-,8-/m0/s1
InChIKeyNAEVPCUNHSYWGT-YUMQZZPRSA-N
XLogP1.04
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 128988465) is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is O=C(c1cnc(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]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is NAEVPCUNHSYWGT-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H11F4N3O2/c12-7-1-8(5-19)18(4-7)9(20)6-2-16-10(17-3-6)11(13,14)15/h2-3,7-8,19H,1,4-5H2/t7-,8-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 293.22 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 128988465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).