ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate

C15H16BrF3N2O4 — CID 1189262

IUPACethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)NC(=O)N(C)[C@]1(O)C(F)(F)F
InChIInChI=1S/C15H16BrF3N2O4/c1-3-25-12(22)10-11(8-4-6-9(16)7-5-8)20-13(23)21(2)14(10,24)15(17,18)19/h4-7,10-11,24H,3H2,1-2H3,(H,20,23)/t10-,11-,14+/m0/s1
InChIKeyKYIWLCVIVOVHDH-COPLHBTASA-N
MW425.20 g/mol
LogP2.58
Rot. Bonds3

About ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate

ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 1189262) has the molecular formula C15H16BrF3N2O4 and a molecular weight of 425.20 g/mol. Its IUPAC name is ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID1189262
Molecular FormulaC15H16BrF3N2O4
Molecular Weight425.20 g/mol
Exact Mass424.02
IUPAC Nameethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)NC(=O)N(C)[C@]1(O)C(F)(F)F
InChIInChI=1S/C15H16BrF3N2O4/c1-3-25-12(22)10-11(8-4-6-9(16)7-5-8)20-13(23)21(2)14(10,24)15(17,18)19/h4-7,10-11,24H,3H2,1-2H3,(H,20,23)/t10-,11-,14+/m0/s1
InChIKeyKYIWLCVIVOVHDH-COPLHBTASA-N
XLogP2.58
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.20
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate with MolForge

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Related Compounds

ethyl (4R,5S,6S)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227920
ethyl (4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7160955
ethyl (4R,5S,6R)-4-(2-chlorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7123599
ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 25444869
ethyl (4R,5R,6S)-4-hydroxy-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51677573
(4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 40939415
ethyl (4R,5R,6S)-6-(3-bromophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7220992
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
ethyl (4S,5R,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42108411
4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
CID 7832478
ethyl (4R,5R,6R)-6-(4-chlorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7745768
ethyl (4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7065854

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 1189262) is ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)NC(=O)N(C)[C@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is KYIWLCVIVOVHDH-COPLHBTASA-N. The full InChI is InChI=1S/C15H16BrF3N2O4/c1-3-25-12(22)10-11(8-4-6-9(16)7-5-8)20-13(23)21(2)14(10,24)15(17,18)19/h4-7,10-11,24H,3H2,1-2H3,(H,20,23)/t10-,11-,14+/m0/s1.
What are the key properties of ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 425.20 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 1189262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).