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

C16H23F3N4O4 — CID 157039768

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@@H]1CCN(c2cncnc2C(F)(F)F)C1
InChIInChI=1S/C16H23F3N4O4/c17-16(18,19)15-10(3-20-8-21-15)22-2-1-9(4-22)5-23-6-12(25)14(27)13(26)11(23)7-24/h3,8-9,11-14,24-27H,1-2,4-7H2/t9-,11+,12+,13-,14-/m1/s1
InChIKeyNQHYAXAZHPGVJN-FYGCWZCISA-N
MW392.38 g/mol
LogP-0.92
Rot. Bonds4

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

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 157039768) has the molecular formula C16H23F3N4O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID157039768
Molecular FormulaC16H23F3N4O4
Molecular Weight392.38 g/mol
Exact Mass392.17
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@@H]1CCN(c2cncnc2C(F)(F)F)C1
InChIInChI=1S/C16H23F3N4O4/c17-16(18,19)15-10(3-20-8-21-15)22-2-1-9(4-22)5-23-6-12(25)14(27)13(26)11(23)7-24/h3,8-9,11-14,24-27H,1-2,4-7H2/t9-,11+,12+,13-,14-/m1/s1
InChIKeyNQHYAXAZHPGVJN-FYGCWZCISA-N
XLogP-0.92
TPSA113.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-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 (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (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) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@@H]1CCN(c2cncnc2C(F)(F)F)C1.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is NQHYAXAZHPGVJN-FYGCWZCISA-N. The full InChI is InChI=1S/C16H23F3N4O4/c17-16(18,19)15-10(3-20-8-21-15)22-2-1-9(4-22)5-23-6-12(25)14(27)13(26)11(23)7-24/h3,8-9,11-14,24-27H,1-2,4-7H2/t9-,11+,12+,13-,14-/m1/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 392.38 g/mol, XLogP of -0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).