(2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

C20H24F3N5O4 — CID 171557929

IUPAC(2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H24F3N5O4/c21-20(22,23)15-3-1-4-16(26-15)32-14-12-31-13(17(29)18(14)30)11-27-7-9-28(10-8-27)19-24-5-2-6-25-19/h1-6,13-14,17-18,29-30H,7-12H2/t13-,14+,17+,18-/m1/s1
InChIKeyNABDAWIRILQWLA-IDCJVQTKSA-N
MW455.44 g/mol
LogP0.58
Rot. Bonds5

About (2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

(2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171557929) has the molecular formula C20H24F3N5O4 and a molecular weight of 455.44 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171557929
Molecular FormulaC20H24F3N5O4
Molecular Weight455.44 g/mol
Exact Mass455.18
IUPAC Name(2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H24F3N5O4/c21-20(22,23)15-3-1-4-16(26-15)32-14-12-31-13(17(29)18(14)30)11-27-7-9-28(10-8-27)19-24-5-2-6-25-19/h1-6,13-14,17-18,29-30H,7-12H2/t13-,14+,17+,18-/m1/s1
InChIKeyNABDAWIRILQWLA-IDCJVQTKSA-N
XLogP0.58
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

(4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
CID 57495358
4-Morpholin-4-yl-6-(phenoxymethyl)-2-pyridin-2-yl-pyrimidine
CID 58137077
US10196391, Example 94
CID 121456042
US10196391, Example 93
CID 121456090
2-Pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine
CID 127038403
4-[(3-Methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine
CID 127039385
4-Ethoxy-6-[(3-fluorophenoxy)methyl]-2-pyridin-2-ylpyrimidine
CID 127042383
1-Phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol
CID 2795914
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-3-ol
CID 110146601
1-[2-Pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol
CID 127040723
(S)-(6-(pyrimidin-2-yl)-3-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)pyridin-2-yl)methanol
CID 156815420
1-(4-Fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
CID 2795665

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171557929) is (2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(c2ncccn2)CC1.
What is the InChIKey of (2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is NABDAWIRILQWLA-IDCJVQTKSA-N. The full InChI is InChI=1S/C20H24F3N5O4/c21-20(22,23)15-3-1-4-16(26-15)32-14-12-31-13(17(29)18(14)30)11-27-7-9-28(10-8-27)19-24-5-2-6-25-19/h1-6,13-14,17-18,29-30H,7-12H2/t13-,14+,17+,18-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 455.44 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171557929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).