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

C17H24F3N3O3 — CID 155286456

IUPAC(2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCN(c2cncc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H24F3N3O3/c1-10-15(25)16(26)14(24)9-23(10)8-11-2-3-22(7-11)13-4-12(5-21-6-13)17(18,19)20/h4-6,10-11,14-16,24-26H,2-3,7-9H2,1H3/t10-,11+,14+,15-,16-/m1/s1
InChIKeyHLUYSCQVPLEYHP-XDAAZBQQSA-N
MW375.39 g/mol
LogP0.71
Rot. Bonds3

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

(2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 155286456) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID155286456
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Name(2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCN(c2cncc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H24F3N3O3/c1-10-15(25)16(26)14(24)9-23(10)8-11-2-3-22(7-11)13-4-12(5-21-6-13)17(18,19)20/h4-6,10-11,14-16,24-26H,2-3,7-9H2,1H3/t10-,11+,14+,15-,16-/m1/s1
InChIKeyHLUYSCQVPLEYHP-XDAAZBQQSA-N
XLogP0.71
TPSA80.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (CID 155286456) is (2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCN(c2cncc(C(F)(F)F)c2)C1.
What is the InChIKey of (2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is HLUYSCQVPLEYHP-XDAAZBQQSA-N. The full InChI is InChI=1S/C17H24F3N3O3/c1-10-15(25)16(26)14(24)9-23(10)8-11-2-3-22(7-11)13-4-12(5-21-6-13)17(18,19)20/h4-6,10-11,14-16,24-26H,2-3,7-9H2,1H3/t10-,11+,14+,15-,16-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 375.39 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 155286456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).