3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

C18H17F5N2O6 — CID 153105162

IUPAC3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESO=c1c(C(F)(F)F)cn([C@@H]2O[C@H](CO)C(O)C2O)c(=O)n1CC(F)(F)c1ccccc1
InChIInChI=1S/C18H17F5N2O6/c19-17(20,9-4-2-1-3-5-9)8-25-14(29)10(18(21,22)23)6-24(16(25)30)15-13(28)12(27)11(7-26)31-15/h1-6,11-13,15,26-28H,7-8H2/t11-,12?,13?,15-/m1/s1
InChIKeyVRVPZYCCUIMZOS-XZNOPERXSA-N
MW452.33 g/mol
LogP0.43
Rot. Bonds5

About 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 153105162) has the molecular formula C18H17F5N2O6 and a molecular weight of 452.33 g/mol. Its IUPAC name is 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID153105162
Molecular FormulaC18H17F5N2O6
Molecular Weight452.33 g/mol
Exact Mass452.10
IUPAC Name3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESO=c1c(C(F)(F)F)cn([C@@H]2O[C@H](CO)C(O)C2O)c(=O)n1CC(F)(F)c1ccccc1
InChIInChI=1S/C18H17F5N2O6/c19-17(20,9-4-2-1-3-5-9)8-25-14(29)10(18(21,22)23)6-24(16(25)30)15-13(28)12(27)11(7-26)31-15/h1-6,11-13,15,26-28H,7-8H2/t11-,12?,13?,15-/m1/s1
InChIKeyVRVPZYCCUIMZOS-XZNOPERXSA-N
XLogP0.43
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

3-(2,2-difluoro-2-phenylethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 86288347
[(2R,3R,4S,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 163718872
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 140676567
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-3-fluoropyrimidine-2,4-dione
CID 57018344
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione
CID 134383899
[[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 71549894
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis([(2R,3R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate);[(2R,3R,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 158422137
5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 22814532
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243561
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 154007050
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-fluoro-4-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione
CID 142312228

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 153105162) is 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is O=c1c(C(F)(F)F)cn([C@@H]2O[C@H](CO)C(O)C2O)c(=O)n1CC(F)(F)c1ccccc1.
What is the InChIKey of 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is VRVPZYCCUIMZOS-XZNOPERXSA-N. The full InChI is InChI=1S/C18H17F5N2O6/c19-17(20,9-4-2-1-3-5-9)8-25-14(29)10(18(21,22)23)6-24(16(25)30)15-13(28)12(27)11(7-26)31-15/h1-6,11-13,15,26-28H,7-8H2/t11-,12?,13?,15-/m1/s1.
What are the key properties of 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 452.33 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 153105162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).