methyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate

C19H20F3N3O4 — CID 74227636

IUPACmethyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCOC(COc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C19H20F3N3O4/c1-27-17(26)15-5-3-2-4-13(15)10-25-8-9-28-14(11-25)12-29-18-23-7-6-16(24-18)19(20,21)22/h2-7,14H,8-12H2,1H3
InChIKeyFKDFLPFIFFAUEK-UHFFFAOYSA-N
MW411.38 g/mol
LogP2.56
Rot. Bonds6

About methyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate

methyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate (PubChem CID 74227636) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is methyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate
PubChem CID74227636
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Namemethyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCOC(COc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C19H20F3N3O4/c1-27-17(26)15-5-3-2-4-13(15)10-25-8-9-28-14(11-25)12-29-18-23-7-6-16(24-18)19(20,21)22/h2-7,14H,8-12H2,1H3
InChIKeyFKDFLPFIFFAUEK-UHFFFAOYSA-N
XLogP2.56
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate (CID 74227636) is methyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate is COC(=O)c1ccccc1CN1CCOC(COc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of methyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate?
The InChIKey is FKDFLPFIFFAUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-27-17(26)15-5-3-2-4-13(15)10-25-8-9-28-14(11-25)12-29-18-23-7-6-16(24-18)19(20,21)22/h2-7,14H,8-12H2,1H3.
What are the key properties of methyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate?
methyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate has a molecular weight of 411.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate is sourced from PubChem (CID 74227636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).