(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C13H15F3N2O5 — CID 167221786

IUPAC(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESOC[C@@]12CO[C@@H](O1)[C@H](Nc1cccc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C13H15F3N2O5/c14-13(15,16)6-2-1-3-7(17-6)18-8-9(20)10(21)12(4-19)5-22-11(8)23-12/h1-3,8-11,19-21H,4-5H2,(H,17,18)/t8-,9-,10-,11+,12+/m1/s1
InChIKeyDYWXJLCKYXQIBG-JCIQBVFBSA-N
MW336.27 g/mol
LogP-0.28
Rot. Bonds3

About (1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 167221786) has the molecular formula C13H15F3N2O5 and a molecular weight of 336.27 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID167221786
Molecular FormulaC13H15F3N2O5
Molecular Weight336.27 g/mol
Exact Mass336.09
IUPAC Name(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESOC[C@@]12CO[C@@H](O1)[C@H](Nc1cccc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C13H15F3N2O5/c14-13(15,16)6-2-1-3-7(17-6)18-8-9(20)10(21)12(4-19)5-22-11(8)23-12/h1-3,8-11,19-21H,4-5H2,(H,17,18)/t8-,9-,10-,11+,12+/m1/s1
InChIKeyDYWXJLCKYXQIBG-JCIQBVFBSA-N
XLogP-0.28
TPSA104.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 167221786) is (1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is OC[C@@]12CO[C@@H](O1)[C@H](Nc1cccc(C(F)(F)F)n1)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is DYWXJLCKYXQIBG-JCIQBVFBSA-N. The full InChI is InChI=1S/C13H15F3N2O5/c14-13(15,16)6-2-1-3-7(17-6)18-8-9(20)10(21)12(4-19)5-22-11(8)23-12/h1-3,8-11,19-21H,4-5H2,(H,17,18)/t8-,9-,10-,11+,12+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 336.27 g/mol, XLogP of -0.28, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 167221786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).