3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one

C12H13F3N2O3 — CID 66261820

IUPAC3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=C(c1ccc(C(F)(F)F)[nH]c1=O)N1CCC[C@H]1CO
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)9-4-3-8(10(19)16-9)11(20)17-5-1-2-7(17)6-18/h3-4,7,18H,1-2,5-6H2,(H,16,19)/t7-/m0/s1
InChIKeyNFNQQNOSTIZBAW-ZETCQYMHSA-N
MW290.24 g/mol
LogP0.99
Rot. Bonds2

About 3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one

3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 66261820) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID66261820
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=C(c1ccc(C(F)(F)F)[nH]c1=O)N1CCC[C@H]1CO
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)9-4-3-8(10(19)16-9)11(20)17-5-1-2-7(17)6-18/h3-4,7,18H,1-2,5-6H2,(H,16,19)/t7-/m0/s1
InChIKeyNFNQQNOSTIZBAW-ZETCQYMHSA-N
XLogP0.99
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one (CID 66261820) is 3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one is O=C(c1ccc(C(F)(F)F)[nH]c1=O)N1CCC[C@H]1CO.
What is the InChIKey of 3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is NFNQQNOSTIZBAW-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-12(14,15)9-4-3-8(10(19)16-9)11(20)17-5-1-2-7(17)6-18/h3-4,7,18H,1-2,5-6H2,(H,16,19)/t7-/m0/s1.
What are the key properties of 3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one?
3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 290.24 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 66261820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).