(3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine

C16H25F3N4O3 — CID 157039884

IUPAC(3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine
SMILESCN1C[C@H](O)C(O)C[C@@H]1CO.FC(F)(F)c1ncncc1N1CCCC1
InChIInChI=1S/C9H10F3N3.C7H15NO3/c10-9(11,12)8-7(5-13-6-14-8)15-3-1-2-4-15;1-8-3-7(11)6(10)2-5(8)4-9/h5-6H,1-4H2;5-7,9-11H,2-4H2,1H3/t;5-,6?,7+/m.1/s1
InChIKeyZMETXAXIDDZJNA-WYPYCJJISA-N
MW378.40 g/mol
LogP0.50
Rot. Bonds2

About (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine

(3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine (PubChem CID 157039884) has the molecular formula C16H25F3N4O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name(3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine
PubChem CID157039884
Molecular FormulaC16H25F3N4O3
Molecular Weight378.40 g/mol
Exact Mass378.19
IUPAC Name(3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine
SMILESCN1C[C@H](O)C(O)C[C@@H]1CO.FC(F)(F)c1ncncc1N1CCCC1
InChIInChI=1S/C9H10F3N3.C7H15NO3/c10-9(11,12)8-7(5-13-6-14-8)15-3-1-2-4-15;1-8-3-7(11)6(10)2-5(8)4-9/h5-6H,1-4H2;5-7,9-11H,2-4H2,1H3/t;5-,6?,7+/m.1/s1
InChIKeyZMETXAXIDDZJNA-WYPYCJJISA-N
XLogP0.50
TPSA92.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 155286702
(2R,3R,4R,5S)-2-methyl-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 155286706
(2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 155302679
2-Methyl-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-ol
CID 155302681
1,2-Dimethylpiperidin-4-ol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine
CID 155721031
1-[[1-[4-(Trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-ol
CID 157038998
1-Methylpiperidin-4-ol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine
CID 157039024
1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039137
1-[[(3R)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039271
2-(Hydroxymethyl)-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-ol
CID 157039468
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039509
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039768

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine?
The IUPAC name of (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine (CID 157039884) is (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine is CN1C[C@H](O)C(O)C[C@@H]1CO.FC(F)(F)c1ncncc1N1CCCC1.
What is the InChIKey of (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine?
The InChIKey is ZMETXAXIDDZJNA-WYPYCJJISA-N. The full InChI is InChI=1S/C9H10F3N3.C7H15NO3/c10-9(11,12)8-7(5-13-6-14-8)15-3-1-2-4-15;1-8-3-7(11)6(10)2-5(8)4-9/h5-6H,1-4H2;5-7,9-11H,2-4H2,1H3/t;5-,6?,7+/m.1/s1.
What are the key properties of (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine?
(3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine has a molecular weight of 378.40 g/mol, XLogP of 0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 157039884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).