[3-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate

C12H10F6N2O3 — CID 145486358

IUPAC[3-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1C(O)CCN1c1cccc(C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C12H10F6N2O3/c13-11(14,15)7-2-1-3-8(19-7)20-5-4-6(21)9(20)23-10(22)12(16,17)18/h1-3,6,9,21H,4-5H2
InChIKeyBKDLVLIJNKDHLV-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.10
Rot. Bonds2

About [3-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate

[3-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 145486358) has the molecular formula C12H10F6N2O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is [3-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate
PubChem CID145486358
Molecular FormulaC12H10F6N2O3
Molecular Weight344.21 g/mol
Exact Mass344.06
IUPAC Name[3-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1C(O)CCN1c1cccc(C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C12H10F6N2O3/c13-11(14,15)7-2-1-3-8(19-7)20-5-4-6(21)9(20)23-10(22)12(16,17)18/h1-3,6,9,21H,4-5H2
InChIKeyBKDLVLIJNKDHLV-UHFFFAOYSA-N
XLogP2.10
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl({(3R*,4R*)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}methyl)amino]ethanol
CID 70709352
[(2R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methanol
CID 71996660
(4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol
CID 164635074
(E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]prop-2-enoic acid
CID 59598130
1-[6-(Trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol
CID 62917315
3-[2-(3-Methoxy-pyrrolidin-1-yl)-6-trifluoromethyl-pyridin-3-yl]-acrylic acid
CID 68782578
1-Pyridin-2-ylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 69173363
methyl (2S)-4-[6-(trifluoromethyl)-2-pyridinyl]morpholine-2-carboxylate
CID 140907707
(2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 155302720
[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] carbamate
CID 156387620
[1-[6-(Trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] carbamate
CID 156387622
(3S,5R)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157038910

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate (CID 145486358) is [3-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate is O=C(OC1C(O)CCN1c1cccc(C(F)(F)F)n1)C(F)(F)F.
What is the InChIKey of [3-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is BKDLVLIJNKDHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6N2O3/c13-11(14,15)7-2-1-3-8(19-7)20-5-4-6(21)9(20)23-10(22)12(16,17)18/h1-3,6,9,21H,4-5H2.
What are the key properties of [3-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate?
[3-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 344.21 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 145486358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).