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

C14H18F3N3O2 — CID 42575118

IUPACethyl (3R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2nc(C)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H18F3N3O2/c1-3-22-12(21)10-5-4-6-20(8-10)13-18-9(2)7-11(19-13)14(15,16)17/h7,10H,3-6,8H2,1-2H3/t10-/m1/s1
InChIKeyULOYIHLOMFOXMC-SNVBAGLBSA-N
MW317.31 g/mol
LogP2.58
Rot. Bonds3

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

ethyl (3R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate (PubChem CID 42575118) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is ethyl (3R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
PubChem CID42575118
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Nameethyl (3R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2nc(C)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H18F3N3O2/c1-3-22-12(21)10-5-4-6-20(8-10)13-18-9(2)7-11(19-13)14(15,16)17/h7,10H,3-6,8H2,1-2H3/t10-/m1/s1
InChIKeyULOYIHLOMFOXMC-SNVBAGLBSA-N
XLogP2.58
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 3480031
1-(4,6-Dimethylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 650474
ethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate
CID 125129794
[2-[1-(4-Methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
CID 140543300
methyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate
CID 175435580
Methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate
CID 175435585
Ethyl 2-(6-(piperidin-1-yl)pyrimidin-4-yl)acetate
CID 129857873
1-[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 7017858
1-[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 7017859
Ethyl 1-(4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)piperidine-4-carboxylate
CID 7017860
Ethyl 1-(4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)piperidine-3-carboxylate
CID 19616665
1-[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 19616666

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate (CID 42575118) is ethyl (3R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2nc(C)cc(C(F)(F)F)n2)C1.
What is the InChIKey of ethyl (3R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The InChIKey is ULOYIHLOMFOXMC-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-3-22-12(21)10-5-4-6-20(8-10)13-18-9(2)7-11(19-13)14(15,16)17/h7,10H,3-6,8H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate has a molecular weight of 317.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 42575118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).