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

C15H22F3N3O3S — CID 155286554

IUPAC(2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]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(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C15H22F3N3O3S/c1-8-12(23)13(24)10(22)6-21(8)5-9-2-3-20(4-9)14-19-11(7-25-14)15(16,17)18/h7-10,12-13,22-24H,2-6H2,1H3/t8-,9-,10+,12-,13-/m1/s1
InChIKeyYCOZIICNBDBAOP-UWHIDBLNSA-N
MW381.42 g/mol
LogP0.77
Rot. Bonds3

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

(2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 155286554) has the molecular formula C15H22F3N3O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID155286554
Molecular FormulaC15H22F3N3O3S
Molecular Weight381.42 g/mol
Exact Mass381.13
IUPAC Name(2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]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(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C15H22F3N3O3S/c1-8-12(23)13(24)10(22)6-21(8)5-9-2-3-20(4-9)14-19-11(7-25-14)15(16,17)18/h7-10,12-13,22-24H,2-6H2,1H3/t8-,9-,10+,12-,13-/m1/s1
InChIKeyYCOZIICNBDBAOP-UWHIDBLNSA-N
XLogP0.77
TPSA80.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (CID 155286554) is (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]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(c2nc(C(F)(F)F)cs2)C1.
What is the InChIKey of (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is YCOZIICNBDBAOP-UWHIDBLNSA-N. The full InChI is InChI=1S/C15H22F3N3O3S/c1-8-12(23)13(24)10(22)6-21(8)5-9-2-3-20(4-9)14-19-11(7-25-14)15(16,17)18/h7-10,12-13,22-24H,2-6H2,1H3/t8-,9-,10+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 381.42 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 155286554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).