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

C12H11F3N3O4- — CID 154261271

IUPAC4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
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)/p-1
InChIKeyJILUNRMDOIFFCZ-UHFFFAOYSA-M
MW318.23 g/mol
LogP0.49
Rot. Bonds3

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

4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 154261271) has the molecular formula C12H11F3N3O4- and a molecular weight of 318.23 g/mol. Its IUPAC name is 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID154261271
Molecular FormulaC12H11F3N3O4-
Molecular Weight318.23 g/mol
Exact Mass318.07
IUPAC Name4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
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)/p-1
InChIKeyJILUNRMDOIFFCZ-UHFFFAOYSA-M
XLogP0.49
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 154261271) is 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate 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-carboxylate?
The InChIKey is JILUNRMDOIFFCZ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 318.23 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 154261271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).