1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid

C11H13F2N3O2 — CID 126849074

IUPAC1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cc(C(F)F)ncn2)CC1
InChIInChI=1S/C11H13F2N3O2/c12-10(13)8-5-9(15-6-14-8)16-3-1-7(2-4-16)11(17)18/h5-7,10H,1-4H2,(H,17,18)
InChIKeyYCWFEZDTTYDTNR-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.72
Rot. Bonds3

About 1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 126849074) has the molecular formula C11H13F2N3O2 and a molecular weight of 257.24 g/mol. Its IUPAC name is 1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID126849074
Molecular FormulaC11H13F2N3O2
Molecular Weight257.24 g/mol
Exact Mass257.10
IUPAC Name1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cc(C(F)F)ncn2)CC1
InChIInChI=1S/C11H13F2N3O2/c12-10(13)8-5-9(15-6-14-8)16-3-1-7(2-4-16)11(17)18/h5-7,10H,1-4H2,(H,17,18)
InChIKeyYCWFEZDTTYDTNR-UHFFFAOYSA-N
XLogP1.72
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid
CID 126849052
1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylic acid
CID 170957533
1-(6-cyanopyrimidin-4-yl)piperidine-4-carboxylic acid
CID 137333282
2-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetamide
CID 171994455
2-methyl-1-(6-propan-2-ylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 106742662
1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 168823435
1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192731
1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192822
1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 120963862
3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol
CID 166257159
1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 169227295
4-(4-benzylpiperazin-1-yl)-6-(difluoromethyl)pyrimidine
CID 126850021

Frequently Asked Questions

What is the IUPAC name of 1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 126849074) is 1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cc(C(F)F)ncn2)CC1.
What is the InChIKey of 1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is YCWFEZDTTYDTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O2/c12-10(13)8-5-9(15-6-14-8)16-3-1-7(2-4-16)11(17)18/h5-7,10H,1-4H2,(H,17,18).
What are the key properties of 1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 126849074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).