5-fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid

C12H13F2N3O4 — CID 162376637

IUPAC5-fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid
SMILESCOC(=O)C1(F)CCN(c2ncc(F)c(C(=O)O)n2)CC1
InChIInChI=1S/C12H13F2N3O4/c1-21-10(20)12(14)2-4-17(5-3-12)11-15-6-7(13)8(16-11)9(18)19/h6H,2-5H2,1H3,(H,18,19)
InChIKeyWENLEHMIDNGBOP-UHFFFAOYSA-N
MW301.25 g/mol
LogP0.80
Rot. Bonds3

About 5-fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid

5-fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid (PubChem CID 162376637) has the molecular formula C12H13F2N3O4 and a molecular weight of 301.25 g/mol. Its IUPAC name is 5-fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid
PubChem CID162376637
Molecular FormulaC12H13F2N3O4
Molecular Weight301.25 g/mol
Exact Mass301.09
IUPAC Name5-fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid
SMILESCOC(=O)C1(F)CCN(c2ncc(F)c(C(=O)O)n2)CC1
InChIInChI=1S/C12H13F2N3O4/c1-21-10(20)12(14)2-4-17(5-3-12)11-15-6-7(13)8(16-11)9(18)19/h6H,2-5H2,1H3,(H,18,19)
InChIKeyWENLEHMIDNGBOP-UHFFFAOYSA-N
XLogP0.80
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid (CID 162376637) is 5-fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid is COC(=O)C1(F)CCN(c2ncc(F)c(C(=O)O)n2)CC1.
What is the InChIKey of 5-fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid?
The InChIKey is WENLEHMIDNGBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O4/c1-21-10(20)12(14)2-4-17(5-3-12)11-15-6-7(13)8(16-11)9(18)19/h6H,2-5H2,1H3,(H,18,19).
What are the key properties of 5-fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid?
5-fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid has a molecular weight of 301.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 162376637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).