ethyl 1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate

C17H20F3N5O3 — CID 67117474

IUPACethyl 1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(Oc3cc(C(F)(F)F)nn3C)ncn2)CC1
InChIInChI=1S/C17H20F3N5O3/c1-3-27-16(26)11-4-6-25(7-5-11)13-9-14(22-10-21-13)28-15-8-12(17(18,19)20)23-24(15)2/h8-11H,3-7H2,1-2H3
InChIKeyTXGSQWUOGGPUAV-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.80
Rot. Bonds5

About ethyl 1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 67117474) has the molecular formula C17H20F3N5O3 and a molecular weight of 399.37 g/mol. Its IUPAC name is ethyl 1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID67117474
Molecular FormulaC17H20F3N5O3
Molecular Weight399.37 g/mol
Exact Mass399.15
IUPAC Nameethyl 1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(Oc3cc(C(F)(F)F)nn3C)ncn2)CC1
InChIInChI=1S/C17H20F3N5O3/c1-3-27-16(26)11-4-6-25(7-5-11)13-9-14(22-10-21-13)28-15-8-12(17(18,19)20)23-24(15)2/h8-11H,3-7H2,1-2H3
InChIKeyTXGSQWUOGGPUAV-UHFFFAOYSA-N
XLogP2.80
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate (CID 67117474) is ethyl 1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(Oc3cc(C(F)(F)F)nn3C)ncn2)CC1.
What is the InChIKey of ethyl 1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is TXGSQWUOGGPUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3/c1-3-27-16(26)11-4-6-25(7-5-11)13-9-14(22-10-21-13)28-15-8-12(17(18,19)20)23-24(15)2/h8-11H,3-7H2,1-2H3.
What are the key properties of ethyl 1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 399.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 67117474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).