1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid

C24H17F4N3O6 — CID 118070009

IUPAC1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(N3CCOC3=O)cc2F)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O
InChIInChI=1S/C24H17F4N3O6/c25-17-10-12(29-8-9-37-23(29)36)4-6-19(17)30-11-15(21(33)34)20(32)31(22(30)35)18-7-5-13-14(18)2-1-3-16(13)24(26,27)28/h1-4,6,10-11,18H,5,7-9H2,(H,33,34)/t18-/m1/s1
InChIKeyJUPZSFOOXYXJHS-GOSISDBHSA-N
MW519.41 g/mol
LogP3.35
Rot. Bonds4

About 1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid

1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 118070009) has the molecular formula C24H17F4N3O6 and a molecular weight of 519.41 g/mol. Its IUPAC name is 1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
PubChem CID118070009
Molecular FormulaC24H17F4N3O6
Molecular Weight519.41 g/mol
Exact Mass519.11
IUPAC Name1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(N3CCOC3=O)cc2F)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O
InChIInChI=1S/C24H17F4N3O6/c25-17-10-12(29-8-9-37-23(29)36)4-6-19(17)30-11-15(21(33)34)20(32)31(22(30)35)18-7-5-13-14(18)2-1-3-16(13)24(26,27)28/h1-4,6,10-11,18H,5,7-9H2,(H,33,34)/t18-/m1/s1
InChIKeyJUPZSFOOXYXJHS-GOSISDBHSA-N
XLogP3.35
TPSA110.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid (CID 118070009) is 1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid is O=C(O)c1cn(-c2ccc(N3CCOC3=O)cc2F)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O.
What is the InChIKey of 1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is JUPZSFOOXYXJHS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H17F4N3O6/c25-17-10-12(29-8-9-37-23(29)36)4-6-19(17)30-11-15(21(33)34)20(32)31(22(30)35)18-7-5-13-14(18)2-1-3-16(13)24(26,27)28/h1-4,6,10-11,18H,5,7-9H2,(H,33,34)/t18-/m1/s1.
What are the key properties of 1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?
1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 519.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118070009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).