(4-chlorophenyl) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate

C17H14ClF3N2O7 — CID 138734324

IUPAC(4-chlorophenyl) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate
SMILESO=C(Oc1ccc(Cl)cc1)C(O)[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C17H14ClF3N2O7/c18-7-1-3-8(4-2-7)29-15(27)12(25)13-10(24)5-11(30-13)23-6-9(17(19,20)21)14(26)22-16(23)28/h1-4,6,10-13,24-25H,5H2,(H,22,26,28)/t10-,11+,12?,13-/m0/s1
InChIKeyYRCSOLZATNBEKZ-HNGCFSAESA-N
MW450.75 g/mol
LogP0.82
Rot. Bonds4

About (4-chlorophenyl) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate

(4-chlorophenyl) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate (PubChem CID 138734324) has the molecular formula C17H14ClF3N2O7 and a molecular weight of 450.75 g/mol. Its IUPAC name is (4-chlorophenyl) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate
PubChem CID138734324
Molecular FormulaC17H14ClF3N2O7
Molecular Weight450.75 g/mol
Exact Mass450.04
IUPAC Name(4-chlorophenyl) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate
SMILESO=C(Oc1ccc(Cl)cc1)C(O)[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C17H14ClF3N2O7/c18-7-1-3-8(4-2-7)29-15(27)12(25)13-10(24)5-11(30-13)23-6-9(17(19,20)21)14(26)22-16(23)28/h1-4,6,10-13,24-25H,5H2,(H,22,26,28)/t10-,11+,12?,13-/m0/s1
InChIKeyYRCSOLZATNBEKZ-HNGCFSAESA-N
XLogP0.82
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.75
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
CID 138734340
1-[(4R)-4-hydroxy-5-methyloxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 138455897
[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
CID 153288405
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739
1-[(2R,4S)-4-hydroxy-5-methylideneoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 67785380
[(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 139680431
[[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90231073
1-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175678261
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22883960
5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 18634666
[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134208640
5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 173430494

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate?
The IUPAC name of (4-chlorophenyl) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate (CID 138734324) is (4-chlorophenyl) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate.
What is the SMILES notation for (4-chlorophenyl) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate?
The canonical SMILES for (4-chlorophenyl) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate is O=C(Oc1ccc(Cl)cc1)C(O)[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of (4-chlorophenyl) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate?
The InChIKey is YRCSOLZATNBEKZ-HNGCFSAESA-N. The full InChI is InChI=1S/C17H14ClF3N2O7/c18-7-1-3-8(4-2-7)29-15(27)12(25)13-10(24)5-11(30-13)23-6-9(17(19,20)21)14(26)22-16(23)28/h1-4,6,10-13,24-25H,5H2,(H,22,26,28)/t10-,11+,12?,13-/m0/s1.
What are the key properties of (4-chlorophenyl) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate?
(4-chlorophenyl) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate has a molecular weight of 450.75 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 138734324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).