dimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C21H25F3N2O6 — CID 168632216

IUPACdimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2N2CC(C)OC(C)C2)COC1
InChIInChI=1S/C21H25F3N2O6/c1-12-8-25(9-13(2)32-12)16-6-5-14(21(22,23)24)7-17(16)26-11-31-10-15(19(27)29-3)18(26)20(28)30-4/h5-7,12-13H,8-11H2,1-4H3
InChIKeyFGJWRQJNGHDSRQ-UHFFFAOYSA-N
MW458.43 g/mol
LogP2.71
Rot. Bonds4

About dimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632216) has the molecular formula C21H25F3N2O6 and a molecular weight of 458.43 g/mol. Its IUPAC name is dimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632216
Molecular FormulaC21H25F3N2O6
Molecular Weight458.43 g/mol
Exact Mass458.17
IUPAC Namedimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2N2CC(C)OC(C)C2)COC1
InChIInChI=1S/C21H25F3N2O6/c1-12-8-25(9-13(2)32-12)16-6-5-14(21(22,23)24)7-17(16)26-11-31-10-15(19(27)29-3)18(26)20(28)30-4/h5-7,12-13H,8-11H2,1-4H3
InChIKeyFGJWRQJNGHDSRQ-UHFFFAOYSA-N
XLogP2.71
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633997
dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635304
dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632177
dimethyl 3-(4-methoxycarbonyl-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600780
dimethyl 3-[2-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636240
2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)benzaldehyde
CID 18455608
dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633095
dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635733
dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600799
dimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633456
dimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632836
dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635730

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632216) is dimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2N2CC(C)OC(C)C2)COC1.
What is the InChIKey of dimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is FGJWRQJNGHDSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O6/c1-12-8-25(9-13(2)32-12)16-6-5-14(21(22,23)24)7-17(16)26-11-31-10-15(19(27)29-3)18(26)20(28)30-4/h5-7,12-13H,8-11H2,1-4H3.
What are the key properties of dimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 458.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).