(3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;2-piperidin-1-yl-6-(trifluoromethyl)pyridine

C18H28F3N3O3 — CID 157039596

IUPAC(3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;2-piperidin-1-yl-6-(trifluoromethyl)pyridine
SMILESCN1C[C@H](O)C(O)C[C@@H]1CO.FC(F)(F)c1cccc(N2CCCCC2)n1
InChIInChI=1S/C11H13F3N2.C7H15NO3/c12-11(13,14)9-5-4-6-10(15-9)16-7-2-1-3-8-16;1-8-3-7(11)6(10)2-5(8)4-9/h4-6H,1-3,7-8H2;5-7,9-11H,2-4H2,1H3/t;5-,6?,7+/m.1/s1
InChIKeyBPJZBMHKQUPBEP-WYPYCJJISA-N
MW391.43 g/mol
LogP1.50
Rot. Bonds2

About (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;2-piperidin-1-yl-6-(trifluoromethyl)pyridine

(3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;2-piperidin-1-yl-6-(trifluoromethyl)pyridine (PubChem CID 157039596) has the molecular formula C18H28F3N3O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;2-piperidin-1-yl-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name(3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;2-piperidin-1-yl-6-(trifluoromethyl)pyridine
PubChem CID157039596
Molecular FormulaC18H28F3N3O3
Molecular Weight391.43 g/mol
Exact Mass391.21
IUPAC Name(3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;2-piperidin-1-yl-6-(trifluoromethyl)pyridine
SMILESCN1C[C@H](O)C(O)C[C@@H]1CO.FC(F)(F)c1cccc(N2CCCCC2)n1
InChIInChI=1S/C11H13F3N2.C7H15NO3/c12-11(13,14)9-5-4-6-10(15-9)16-7-2-1-3-8-16;1-8-3-7(11)6(10)2-5(8)4-9/h4-6H,1-3,7-8H2;5-7,9-11H,2-4H2,1H3/t;5-,6?,7+/m.1/s1
InChIKeyBPJZBMHKQUPBEP-WYPYCJJISA-N
XLogP1.50
TPSA80.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

US12528773, Example 142
CID 157038910
US12528773, Example 30
CID 166834205
US12528773, Example 195
CID 166834286
US12528773, Example 37
CID 166834419
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408811
4-(Hydroxymethyl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
CID 56755379
2-[4-(6-Methyl-2-pyridinyl)piperazin-1-yl]butan-1-ol
CID 86797266
2-[(2S,6R)-2,6-dimethyl-4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanol
CID 137992408
(3S)-1-[3-[[6-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-3-ol
CID 171359887
4-[8-[6-(Trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]cyclohexan-1-ol
CID 69161572
1-[(6-Piperidin-1-yl-2-pyridinyl)methyl]-3-(trifluoromethyl)piperidin-3-ol
CID 124135949
1-[[4-[4-[2-(2-Fluoro-2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl-[6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
CID 139471289

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;2-piperidin-1-yl-6-(trifluoromethyl)pyridine?
The IUPAC name of (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;2-piperidin-1-yl-6-(trifluoromethyl)pyridine (CID 157039596) is (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;2-piperidin-1-yl-6-(trifluoromethyl)pyridine.
What is the SMILES notation for (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;2-piperidin-1-yl-6-(trifluoromethyl)pyridine?
The canonical SMILES for (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;2-piperidin-1-yl-6-(trifluoromethyl)pyridine is CN1C[C@H](O)C(O)C[C@@H]1CO.FC(F)(F)c1cccc(N2CCCCC2)n1.
What is the InChIKey of (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;2-piperidin-1-yl-6-(trifluoromethyl)pyridine?
The InChIKey is BPJZBMHKQUPBEP-WYPYCJJISA-N. The full InChI is InChI=1S/C11H13F3N2.C7H15NO3/c12-11(13,14)9-5-4-6-10(15-9)16-7-2-1-3-8-16;1-8-3-7(11)6(10)2-5(8)4-9/h4-6H,1-3,7-8H2;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;2-piperidin-1-yl-6-(trifluoromethyl)pyridine?
(3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;2-piperidin-1-yl-6-(trifluoromethyl)pyridine has a molecular weight of 391.43 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;2-piperidin-1-yl-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 157039596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).