4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C12H12F3N3O4 — CID 87945086

IUPAC4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESO=Cc1cc(OC2CCN(C(=O)O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H12F3N3O4/c13-12(14,15)10-16-7(6-19)5-9(17-10)22-8-1-3-18(4-2-8)11(20)21/h5-6,8H,1-4H2,(H,20,21)
InChIKeyJILUNRMDOIFFCZ-UHFFFAOYSA-N
MW319.24 g/mol
LogP1.83
Rot. Bonds3

About 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 87945086) has the molecular formula C12H12F3N3O4 and a molecular weight of 319.24 g/mol. Its IUPAC name is 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID87945086
Molecular FormulaC12H12F3N3O4
Molecular Weight319.24 g/mol
Exact Mass319.08
IUPAC Name4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESO=Cc1cc(OC2CCN(C(=O)O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H12F3N3O4/c13-12(14,15)10-16-7(6-19)5-9(17-10)22-8-1-3-18(4-2-8)11(20)21/h5-6,8H,1-4H2,(H,20,21)
InChIKeyJILUNRMDOIFFCZ-UHFFFAOYSA-N
XLogP1.83
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

CID 67954394
CID 67954394
CID 67955028
CID 67955028
CID 69378620
CID 69378620
CID 69673304
CID 69673304
CID 69673464
CID 69673464
CID 86666511
CID 86666511
CID 87945129
CID 87945129
CID 89115023
CID 89115023
CID 89184416
CID 89184416
CID 141342001
CID 141342001
CID 83889190
CID 83889190
CID 83895912
CID 83895912

Frequently Asked Questions

What is the IUPAC name of 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 87945086) is 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is O=Cc1cc(OC2CCN(C(=O)O)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is JILUNRMDOIFFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O4/c13-12(14,15)10-16-7(6-19)5-9(17-10)22-8-1-3-18(4-2-8)11(20)21/h5-6,8H,1-4H2,(H,20,21).
What are the key properties of 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 319.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 87945086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).