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

C15H21F3N4O3 — CID 166834392

IUPAC(3S,5R)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(C[C@@H]2CCN(c3cncnc3C(F)(F)F)C2)C[C@@H]1O
InChIInChI=1S/C15H21F3N4O3/c16-15(17,18)14-10(3-19-8-20-14)22-2-1-9(5-22)4-21-6-11(23)13(25)12(24)7-21/h3,8-9,11-13,23-25H,1-2,4-7H2/t9-,11-,12+,13?/m0/s1
InChIKeyJVKJOZOQBQBIRI-KYTZWMPUSA-N
MW362.35 g/mol
LogP-0.28
Rot. Bonds3

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

(3S,5R)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 166834392) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is (3S,5R)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3S,5R)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID166834392
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Name(3S,5R)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(C[C@@H]2CCN(c3cncnc3C(F)(F)F)C2)C[C@@H]1O
InChIInChI=1S/C15H21F3N4O3/c16-15(17,18)14-10(3-19-8-20-14)22-2-1-9(5-22)4-21-6-11(23)13(25)12(24)7-21/h3,8-9,11-13,23-25H,1-2,4-7H2/t9-,11-,12+,13?/m0/s1
InChIKeyJVKJOZOQBQBIRI-KYTZWMPUSA-N
XLogP-0.28
TPSA92.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

3-(Piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 70767573
(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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (3S,5R)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (CID 166834392) is (3S,5R)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3S,5R)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (3S,5R)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is OC1[C@H](O)CN(C[C@@H]2CCN(c3cncnc3C(F)(F)F)C2)C[C@@H]1O.
What is the InChIKey of (3S,5R)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is JVKJOZOQBQBIRI-KYTZWMPUSA-N. The full InChI is InChI=1S/C15H21F3N4O3/c16-15(17,18)14-10(3-19-8-20-14)22-2-1-9(5-22)4-21-6-11(23)13(25)12(24)7-21/h3,8-9,11-13,23-25H,1-2,4-7H2/t9-,11-,12+,13?/m0/s1.
What are the key properties of (3S,5R)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
(3S,5R)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 362.35 g/mol, XLogP of -0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166834392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).