(2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C21H24F3N3O3 — CID 166975418

IUPAC(2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@H](Nc2nccc(C(F)(F)F)n2)CO[C@@H]1c1ccc(C2CCCC2)cc1
InChIInChI=1S/C21H24F3N3O3/c22-21(23,24)16-9-10-25-20(27-16)26-15-11-30-19(18(29)17(15)28)14-7-5-13(6-8-14)12-3-1-2-4-12/h5-10,12,15,17-19,28-29H,1-4,11H2,(H,25,26,27)/t15-,17-,18-,19-/m1/s1
InChIKeyQQPFMFMYKARJDU-NXWXRZEISA-N
MW423.44 g/mol
LogP3.43
Rot. Bonds4

About (2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 166975418) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID166975418
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name(2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@H](Nc2nccc(C(F)(F)F)n2)CO[C@@H]1c1ccc(C2CCCC2)cc1
InChIInChI=1S/C21H24F3N3O3/c22-21(23,24)16-9-10-25-20(27-16)26-15-11-30-19(18(29)17(15)28)14-7-5-13(6-8-14)12-3-1-2-4-12/h5-10,12,15,17-19,28-29H,1-4,11H2,(H,25,26,27)/t15-,17-,18-,19-/m1/s1
InChIKeyQQPFMFMYKARJDU-NXWXRZEISA-N
XLogP3.43
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 166975418) is (2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@H](Nc2nccc(C(F)(F)F)n2)CO[C@@H]1c1ccc(C2CCCC2)cc1.
What is the InChIKey of (2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is QQPFMFMYKARJDU-NXWXRZEISA-N. The full InChI is InChI=1S/C21H24F3N3O3/c22-21(23,24)16-9-10-25-20(27-16)26-15-11-30-19(18(29)17(15)28)14-7-5-13(6-8-14)12-3-1-2-4-12/h5-10,12,15,17-19,28-29H,1-4,11H2,(H,25,26,27)/t15-,17-,18-,19-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 423.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 166975418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).