methyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate

C12H14F3N3O2 — CID 167472095

IUPACmethyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H14F3N3O2/c1-20-10(19)8-2-4-18(5-3-8)11-16-6-9(7-17-11)12(13,14)15/h6-8H,2-5H2,1H3
InChIKeyDLQZECCKCXQBDF-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.88
Rot. Bonds2

About methyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate

methyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 167472095) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is methyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID167472095
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Namemethyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H14F3N3O2/c1-20-10(19)8-2-4-18(5-3-8)11-16-6-9(7-17-11)12(13,14)15/h6-8H,2-5H2,1H3
InChIKeyDLQZECCKCXQBDF-UHFFFAOYSA-N
XLogP1.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-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 methyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate (CID 167472095) is methyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of methyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is DLQZECCKCXQBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-20-10(19)8-2-4-18(5-3-8)11-16-6-9(7-17-11)12(13,14)15/h6-8H,2-5H2,1H3.
What are the key properties of methyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate?
methyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 289.26 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 167472095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).