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

C13H16F3N3O2 — CID 60725743

IUPACethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H16F3N3O2/c1-2-21-11(20)9-4-3-7-19(8-9)12-17-6-5-10(18-12)13(14,15)16/h5-6,9H,2-4,7-8H2,1H3
InChIKeyBYUHCLYCVITYAC-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.27
Rot. Bonds3

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

ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate (PubChem CID 60725743) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
PubChem CID60725743
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Nameethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H16F3N3O2/c1-2-21-11(20)9-4-3-7-19(8-9)12-17-6-5-10(18-12)13(14,15)16/h5-6,9H,2-4,7-8H2,1H3
InChIKeyBYUHCLYCVITYAC-UHFFFAOYSA-N
XLogP2.27
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 112731125
ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 97451731
ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 171989103
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155980463
(4,4-difluoropiperidin-1-yl)-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methanone
CID 163354691
ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 175268525
ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 4737359
pyridin-3-yl-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methanone
CID 97153254
pyridin-3-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methanone
CID 72933635
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910
ethyl 1-(2-methyl-4-pyridinyl)piperidine-3-carboxylate
CID 113482815
ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 171989237

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate (CID 60725743) is ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The InChIKey is BYUHCLYCVITYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-2-21-11(20)9-4-3-7-19(8-9)12-17-6-5-10(18-12)13(14,15)16/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 60725743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).