(3S,6R)-6-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol

C16H23F3N4O3 — CID 157039954

IUPAC(3S,6R)-6-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol
SMILESOC[C@H]1CC(O)[C@@H](O)CN1CC1CCN(c2cncnc2C(F)(F)F)C1
InChIInChI=1S/C16H23F3N4O3/c17-16(18,19)15-12(4-20-9-21-15)22-2-1-10(5-22)6-23-7-14(26)13(25)3-11(23)8-24/h4,9-11,13-14,24-26H,1-3,5-8H2/t10?,11-,13?,14+/m1/s1
InChIKeyCEOWZFPMRTWUOC-FDWMKNOZSA-N
MW376.38 g/mol
LogP0.11
Rot. Bonds4

About (3S,6R)-6-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol

(3S,6R)-6-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol (PubChem CID 157039954) has the molecular formula C16H23F3N4O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is (3S,6R)-6-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,6R)-6-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol
PubChem CID157039954
Molecular FormulaC16H23F3N4O3
Molecular Weight376.38 g/mol
Exact Mass376.17
IUPAC Name(3S,6R)-6-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol
SMILESOC[C@H]1CC(O)[C@@H](O)CN1CC1CCN(c2cncnc2C(F)(F)F)C1
InChIInChI=1S/C16H23F3N4O3/c17-16(18,19)15-12(4-20-9-21-15)22-2-1-10(5-22)6-23-7-14(26)13(25)3-11(23)8-24/h4,9-11,13-14,24-26H,1-3,5-8H2/t10?,11-,13?,14+/m1/s1
InChIKeyCEOWZFPMRTWUOC-FDWMKNOZSA-N
XLogP0.11
TPSA92.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,6R)-6-(hydroxymethyl)-1-methylpiperidine-3,4-diol;5-pyrrolidin-1-yl-4-(trifluoromethyl)pyrimidine
CID 157039884
(3S,6R)-6-(hydroxymethyl)-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol
CID 157039380
4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine
CID 157039255
2-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidin-4-ol
CID 157039820
1-[[(3R)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039268
1-[[(3S)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039204
(3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol
CID 157039723
[(3R)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methanol
CID 169180430
1-[[1-[3-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
CID 157038983
(3S,5R)-1-[[(3S)-1-[3-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 166834402
2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 155286680
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039844

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol?
The IUPAC name of (3S,6R)-6-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol (CID 157039954) is (3S,6R)-6-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol.
What is the SMILES notation for (3S,6R)-6-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol?
The canonical SMILES for (3S,6R)-6-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol is OC[C@H]1CC(O)[C@@H](O)CN1CC1CCN(c2cncnc2C(F)(F)F)C1.
What is the InChIKey of (3S,6R)-6-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol?
The InChIKey is CEOWZFPMRTWUOC-FDWMKNOZSA-N. The full InChI is InChI=1S/C16H23F3N4O3/c17-16(18,19)15-12(4-20-9-21-15)22-2-1-10(5-22)6-23-7-14(26)13(25)3-11(23)8-24/h4,9-11,13-14,24-26H,1-3,5-8H2/t10?,11-,13?,14+/m1/s1.
What are the key properties of (3S,6R)-6-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol?
(3S,6R)-6-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol has a molecular weight of 376.38 g/mol, XLogP of 0.11, 4 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-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol is sourced from PubChem (CID 157039954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).