ethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate

C18H21F3N2O4 — CID 16759614

IUPACethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C(C)=O)[C@H]1C
InChIInChI=1S/C18H21F3N2O4/c1-4-27-14(25)9-23-10(2)15(11(3)24)16(22-17(23)26)12-6-5-7-13(8-12)18(19,20)21/h5-8,10,15-16H,4,9H2,1-3H3,(H,22,26)/t10-,15+,16+/m1/s1
InChIKeyFUPAQXIAYSURIA-VFVAKGGASA-N
MW386.37 g/mol
LogP2.93
Rot. Bonds5

About ethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate

ethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate (PubChem CID 16759614) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is ethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate
PubChem CID16759614
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Nameethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C(C)=O)[C@H]1C
InChIInChI=1S/C18H21F3N2O4/c1-4-27-14(25)9-23-10(2)15(11(3)24)16(22-17(23)26)12-6-5-7-13(8-12)18(19,20)21/h5-8,10,15-16H,4,9H2,1-3H3,(H,22,26)/t10-,15+,16+/m1/s1
InChIKeyFUPAQXIAYSURIA-VFVAKGGASA-N
XLogP2.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate?
The IUPAC name of ethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate (CID 16759614) is ethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate is CCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C(C)=O)[C@H]1C.
What is the InChIKey of ethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate?
The InChIKey is FUPAQXIAYSURIA-VFVAKGGASA-N. The full InChI is InChI=1S/C18H21F3N2O4/c1-4-27-14(25)9-23-10(2)15(11(3)24)16(22-17(23)26)12-6-5-7-13(8-12)18(19,20)21/h5-8,10,15-16H,4,9H2,1-3H3,(H,22,26)/t10-,15+,16+/m1/s1.
What are the key properties of ethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate?
ethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate has a molecular weight of 386.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate is sourced from PubChem (CID 16759614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).