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

C21H21F3N2O3 — CID 16759619

IUPACmethyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O3/c1-13-17(19(27)29-2)18(15-9-6-10-16(11-15)21(22,23)24)25-20(28)26(13)12-14-7-4-3-5-8-14/h3-11,13,17-18H,12H2,1-2H3,(H,25,28)/t13-,17+,18+/m1/s1
InChIKeyZPWSMNJWLWWFPP-BVGQSLNGSA-N
MW406.40 g/mol
LogP4.15
Rot. Bonds4

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

methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate (PubChem CID 16759619) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
PubChem CID16759619
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Namemethyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O3/c1-13-17(19(27)29-2)18(15-9-6-10-16(11-15)21(22,23)24)25-20(28)26(13)12-14-7-4-3-5-8-14/h3-11,13,17-18H,12H2,1-2H3,(H,25,28)/t13-,17+,18+/m1/s1
InChIKeyZPWSMNJWLWWFPP-BVGQSLNGSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate (CID 16759619) is methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate is COC(=O)[C@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The InChIKey is ZPWSMNJWLWWFPP-BVGQSLNGSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-13-17(19(27)29-2)18(15-9-6-10-16(11-15)21(22,23)24)25-20(28)26(13)12-14-7-4-3-5-8-14/h3-11,13,17-18H,12H2,1-2H3,(H,25,28)/t13-,17+,18+/m1/s1.
What are the key properties of methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate has a molecular weight of 406.40 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 16759619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).