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

C16H23F3N4O3 — CID 155286706

IUPAC(2R,3R,4R,5S)-2-methyl-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCN(c2cncnc2C(F)(F)F)C1
InChIInChI=1S/C16H23F3N4O3/c1-9-13(25)14(26)12(24)7-23(9)6-10-2-3-22(5-10)11-4-20-8-21-15(11)16(17,18)19/h4,8-10,12-14,24-26H,2-3,5-7H2,1H3/t9-,10?,12+,13-,14-/m1/s1
InChIKeyISIDJOSFEJZKIG-ZFMWMWANSA-N
MW376.38 g/mol
LogP0.11
Rot. Bonds3

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

(2R,3R,4R,5S)-2-methyl-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 155286706) has the molecular formula C16H23F3N4O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-methyl-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-methyl-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID155286706
Molecular FormulaC16H23F3N4O3
Molecular Weight376.38 g/mol
Exact Mass376.17
IUPAC Name(2R,3R,4R,5S)-2-methyl-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCN(c2cncnc2C(F)(F)F)C1
InChIInChI=1S/C16H23F3N4O3/c1-9-13(25)14(26)12(24)7-23(9)6-10-2-3-22(5-10)11-4-20-8-21-15(11)16(17,18)19/h4,8-10,12-14,24-26H,2-3,5-7H2,1H3/t9-,10?,12+,13-,14-/m1/s1
InChIKeyISIDJOSFEJZKIG-ZFMWMWANSA-N
XLogP0.11
TPSA92.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-methyl-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-methyl-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (CID 155286706) is (2R,3R,4R,5S)-2-methyl-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-methyl-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-methyl-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCN(c2cncnc2C(F)(F)F)C1.
What is the InChIKey of (2R,3R,4R,5S)-2-methyl-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is ISIDJOSFEJZKIG-ZFMWMWANSA-N. The full InChI is InChI=1S/C16H23F3N4O3/c1-9-13(25)14(26)12(24)7-23(9)6-10-2-3-22(5-10)11-4-20-8-21-15(11)16(17,18)19/h4,8-10,12-14,24-26H,2-3,5-7H2,1H3/t9-,10?,12+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-methyl-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-methyl-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 376.38 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-methyl-1-[[1-[4-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 155286706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).