ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate

C13H16F3N3O3 — CID 136741327

IUPACethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(C(F)(F)F)cc(=O)[nH]2)C1
InChIInChI=1S/C13H16F3N3O3/c1-2-22-11(21)8-4-3-5-19(7-8)12-17-9(13(14,15)16)6-10(20)18-12/h6,8H,2-5,7H2,1H3,(H,17,18,20)
InChIKeyRFMMDZGEQHMGLN-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.57
Rot. Bonds3

About ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate

ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate (PubChem CID 136741327) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate
PubChem CID136741327
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Nameethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(C(F)(F)F)cc(=O)[nH]2)C1
InChIInChI=1S/C13H16F3N3O3/c1-2-22-11(21)8-4-3-5-19(7-8)12-17-9(13(14,15)16)6-10(20)18-12/h6,8H,2-5,7H2,1H3,(H,17,18,20)
InChIKeyRFMMDZGEQHMGLN-UHFFFAOYSA-N
XLogP1.57
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate (CID 136741327) is ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc(C(F)(F)F)cc(=O)[nH]2)C1.
What is the InChIKey of ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate?
The InChIKey is RFMMDZGEQHMGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-2-22-11(21)8-4-3-5-19(7-8)12-17-9(13(14,15)16)6-10(20)18-12/h6,8H,2-5,7H2,1H3,(H,17,18,20).
What are the key properties of ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate?
ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate has a molecular weight of 319.28 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 136741327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).