methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylate

C20H22F3N3O3 — CID 169223786

IUPACmethyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CCCC(COc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C20H22F3N3O3/c1-13-10-16(18(27)28-2)25-19(24-13)26-9-5-6-14(11-26)12-29-17-8-4-3-7-15(17)20(21,22)23/h3-4,7-8,10,14H,5-6,9,11-12H2,1-2H3
InChIKeyFRLFWUNTUGJDLK-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.89
Rot. Bonds5

About methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylate

methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylate (PubChem CID 169223786) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylate
PubChem CID169223786
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Namemethyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CCCC(COc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C20H22F3N3O3/c1-13-10-16(18(27)28-2)25-19(24-13)26-9-5-6-14(11-26)12-29-17-8-4-3-7-15(17)20(21,22)23/h3-4,7-8,10,14H,5-6,9,11-12H2,1-2H3
InChIKeyFRLFWUNTUGJDLK-UHFFFAOYSA-N
XLogP3.89
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylate (CID 169223786) is methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2CCCC(COc3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylate?
The InChIKey is FRLFWUNTUGJDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-13-10-16(18(27)28-2)25-19(24-13)26-9-5-6-14(11-26)12-29-17-8-4-3-7-15(17)20(21,22)23/h3-4,7-8,10,14H,5-6,9,11-12H2,1-2H3.
What are the key properties of methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylate?
methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 409.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 169223786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).