ethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

C18H18F4N4O2 — CID 2989377

IUPACethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H18F4N4O2/c1-2-28-17(27)26-9-7-25(8-10-26)16-23-14(11-15(24-16)18(20,21)22)12-3-5-13(19)6-4-12/h3-6,11H,2,7-10H2,1H3
InChIKeyHGOCJHXYGSLAEW-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.58
Rot. Bonds3

About ethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 2989377) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is ethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID2989377
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Nameethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H18F4N4O2/c1-2-28-17(27)26-9-7-25(8-10-26)16-23-14(11-15(24-16)18(20,21)22)12-3-5-13(19)6-4-12/h3-6,11H,2,7-10H2,1H3
InChIKeyHGOCJHXYGSLAEW-UHFFFAOYSA-N
XLogP3.58
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-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 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 2989377) is ethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is HGOCJHXYGSLAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O2/c1-2-28-17(27)26-9-7-25(8-10-26)16-23-14(11-15(24-16)18(20,21)22)12-3-5-13(19)6-4-12/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 398.36 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 2989377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).