(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol

C17H24F3N3O4 — CID 157039408

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCN(c2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C17H24F3N3O4/c18-17(19,20)13-2-1-3-14(21-13)22-5-4-10(6-22)7-23-8-12(25)16(27)15(26)11(23)9-24/h1-3,10-12,15-16,24-27H,4-9H2/t10-,11-,12-,15+,16+/m0/s1
InChIKeyMJYTYYQWBITDNC-GWIBLVFBSA-N
MW391.39 g/mol
LogP-0.31
Rot. Bonds4

About (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 157039408) has the molecular formula C17H24F3N3O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID157039408
Molecular FormulaC17H24F3N3O4
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCN(c2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C17H24F3N3O4/c18-17(19,20)13-2-1-3-14(21-13)22-5-4-10(6-22)7-23-8-12(25)16(27)15(26)11(23)9-24/h1-3,10-12,15-16,24-27H,4-9H2/t10-,11-,12-,15+,16+/m0/s1
InChIKeyMJYTYYQWBITDNC-GWIBLVFBSA-N
XLogP-0.31
TPSA100.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (CID 157039408) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCN(c2cccc(C(F)(F)F)n2)C1.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is MJYTYYQWBITDNC-GWIBLVFBSA-N. The full InChI is InChI=1S/C17H24F3N3O4/c18-17(19,20)13-2-1-3-14(21-13)22-5-4-10(6-22)7-23-8-12(25)16(27)15(26)11(23)9-24/h1-3,10-12,15-16,24-27H,4-9H2/t10-,11-,12-,15+,16+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 391.39 g/mol, XLogP of -0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).