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

C14H18F3N3O2 — CID 19616665

IUPACethyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(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
InChIKeyULOYIHLOMFOXMC-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.58
Rot. Bonds3

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

ethyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate (PubChem CID 19616665) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is ethyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
PubChem CID19616665
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Nameethyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(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
InChIKeyULOYIHLOMFOXMC-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate (CID 19616665) is ethyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc(C)cc(C(F)(F)F)n2)C1.
What is the InChIKey of ethyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The InChIKey is ULOYIHLOMFOXMC-UHFFFAOYSA-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.
What are the key properties of ethyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
ethyl 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 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 19616665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).