(4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate

C17H14ClF3N2O7 — CID 138734340

IUPAC(4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)[C@]1(O)C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C17H14ClF3N2O7/c18-8-1-3-9(4-2-8)29-14(26)16(28)5-12(30-11(16)7-24)23-6-10(17(19,20)21)13(25)22-15(23)27/h1-4,6,11-12,24,28H,5,7H2,(H,22,25,27)/t11-,12-,16+/m1/s1
InChIKeyDKKVBDDAFNWGSO-HSMVNMDESA-N
MW450.75 g/mol
LogP0.83
Rot. Bonds4

About (4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate

(4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate (PubChem CID 138734340) has the molecular formula C17H14ClF3N2O7 and a molecular weight of 450.75 g/mol. Its IUPAC name is (4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
PubChem CID138734340
Molecular FormulaC17H14ClF3N2O7
Molecular Weight450.75 g/mol
Exact Mass450.04
IUPAC Name(4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)[C@]1(O)C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C17H14ClF3N2O7/c18-8-1-3-9(4-2-8)29-14(26)16(28)5-12(30-11(16)7-24)23-6-10(17(19,20)21)13(25)22-15(23)27/h1-4,6,11-12,24,28H,5,7H2,(H,22,25,27)/t11-,12-,16+/m1/s1
InChIKeyDKKVBDDAFNWGSO-HSMVNMDESA-N
XLogP0.83
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 ≤ 50.83
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) 2-[(2S,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetate
CID 138734324
[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
CID 153288405
1-[4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22555905
1-[(2R,4R,5R)-4-(2,2-dimethylpropanoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10639816
1-[(2R)-5,5-bis(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 174147547
5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione
CID 155890299
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione;methanol
CID 178033550
1-[(2R,4S,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70457581
methyl (2S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 59278881
1-[(4R)-4-hydroxy-5-methyloxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 138455897
1-[(2R,4S)-4-hydroxy-5-methylideneoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 67785380
1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 169068379

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate?
The IUPAC name of (4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate (CID 138734340) is (4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate.
What is the SMILES notation for (4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate?
The canonical SMILES for (4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate is O=C(Oc1ccc(Cl)cc1)[C@]1(O)C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of (4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate?
The InChIKey is DKKVBDDAFNWGSO-HSMVNMDESA-N. The full InChI is InChI=1S/C17H14ClF3N2O7/c18-8-1-3-9(4-2-8)29-14(26)16(28)5-12(30-11(16)7-24)23-6-10(17(19,20)21)13(25)22-15(23)27/h1-4,6,11-12,24,28H,5,7H2,(H,22,25,27)/t11-,12-,16+/m1/s1.
What are the key properties of (4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate?
(4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate has a molecular weight of 450.75 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate is sourced from PubChem (CID 138734340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).