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

C17H23F4N3O3 — CID 166834286

IUPAC(3R,5S)-1-[[4-fluoro-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CC2(F)CCN(c3cccc(C(F)(F)F)n3)CC2)C[C@@H]1O
InChIInChI=1S/C17H23F4N3O3/c18-16(10-23-8-11(25)15(27)12(26)9-23)4-6-24(7-5-16)14-3-1-2-13(22-14)17(19,20)21/h1-3,11-12,15,25-27H,4-10H2/t11-,12+,15?
InChIKeyGJWRXRTVBVCXMA-ODOQXGPZSA-N
MW393.38 g/mol
LogP0.81
Rot. Bonds3

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

(3R,5S)-1-[[4-fluoro-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol (PubChem CID 166834286) has the molecular formula C17H23F4N3O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is (3R,5S)-1-[[4-fluoro-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-1-[[4-fluoro-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol
PubChem CID166834286
Molecular FormulaC17H23F4N3O3
Molecular Weight393.38 g/mol
Exact Mass393.17
IUPAC Name(3R,5S)-1-[[4-fluoro-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CC2(F)CCN(c3cccc(C(F)(F)F)n3)CC2)C[C@@H]1O
InChIInChI=1S/C17H23F4N3O3/c18-16(10-23-8-11(25)15(27)12(26)9-23)4-6-24(7-5-16)14-3-1-2-13(22-14)17(19,20)21/h1-3,11-12,15,25-27H,4-10H2/t11-,12+,15?
InChIKeyGJWRXRTVBVCXMA-ODOQXGPZSA-N
XLogP0.81
TPSA80.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[[4-fluoro-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (3R,5S)-1-[[4-fluoro-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol (CID 166834286) is (3R,5S)-1-[[4-fluoro-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3R,5S)-1-[[4-fluoro-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (3R,5S)-1-[[4-fluoro-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol is OC1[C@H](O)CN(CC2(F)CCN(c3cccc(C(F)(F)F)n3)CC2)C[C@@H]1O.
What is the InChIKey of (3R,5S)-1-[[4-fluoro-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is GJWRXRTVBVCXMA-ODOQXGPZSA-N. The full InChI is InChI=1S/C17H23F4N3O3/c18-16(10-23-8-11(25)15(27)12(26)9-23)4-6-24(7-5-16)14-3-1-2-13(22-14)17(19,20)21/h1-3,11-12,15,25-27H,4-10H2/t11-,12+,15?.
What are the key properties of (3R,5S)-1-[[4-fluoro-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol?
(3R,5S)-1-[[4-fluoro-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 393.38 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[[4-fluoro-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166834286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).