methyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate

C17H21F3N2O4 — CID 73324813

IUPACmethyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
SMILESCOCCN1C(=O)NC(c2cccc(C(F)(F)F)c2)C(C(=O)OC)C1C
InChIInChI=1S/C17H21F3N2O4/c1-10-13(15(23)26-3)14(21-16(24)22(10)7-8-25-2)11-5-4-6-12(9-11)17(18,19)20/h4-6,9-10,13-14H,7-8H2,1-3H3,(H,21,24)
InChIKeyRSVJFSYTDHCFMC-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.60
Rot. Bonds5

About methyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate

methyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate (PubChem CID 73324813) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is methyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
PubChem CID73324813
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Namemethyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
SMILESCOCCN1C(=O)NC(c2cccc(C(F)(F)F)c2)C(C(=O)OC)C1C
InChIInChI=1S/C17H21F3N2O4/c1-10-13(15(23)26-3)14(21-16(24)22(10)7-8-25-2)11-5-4-6-12(9-11)17(18,19)20/h4-6,9-10,13-14H,7-8H2,1-3H3,(H,21,24)
InChIKeyRSVJFSYTDHCFMC-UHFFFAOYSA-N
XLogP2.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate (CID 73324813) is methyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate is COCCN1C(=O)NC(c2cccc(C(F)(F)F)c2)C(C(=O)OC)C1C.
What is the InChIKey of methyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The InChIKey is RSVJFSYTDHCFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-10-13(15(23)26-3)14(21-16(24)22(10)7-8-25-2)11-5-4-6-12(9-11)17(18,19)20/h4-6,9-10,13-14H,7-8H2,1-3H3,(H,21,24).
What are the key properties of methyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
methyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate has a molecular weight of 374.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methoxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 73324813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).