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

C15H16F4N2O4 — CID 7160955

IUPACethyl (4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(F)cc2)NC(=O)N(C)[C@]1(O)C(F)(F)F
InChIInChI=1S/C15H16F4N2O4/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-/m1/s1
InChIKeyBBUYUNRMQOEVPD-JTNHKYCSSA-N
MW364.30 g/mol
LogP1.95
Rot. Bonds3

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

ethyl (4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 7160955) has the molecular formula C15H16F4N2O4 and a molecular weight of 364.30 g/mol. Its IUPAC name is ethyl (4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID7160955
Molecular FormulaC15H16F4N2O4
Molecular Weight364.30 g/mol
Exact Mass364.10
IUPAC Nameethyl (4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(F)cc2)NC(=O)N(C)[C@]1(O)C(F)(F)F
InChIInChI=1S/C15H16F4N2O4/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-/m1/s1
InChIKeyBBUYUNRMQOEVPD-JTNHKYCSSA-N
XLogP1.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 7160955) is ethyl (4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)[C@H]1[C@@H](c2ccc(F)cc2)NC(=O)N(C)[C@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is BBUYUNRMQOEVPD-JTNHKYCSSA-N. The full InChI is InChI=1S/C15H16F4N2O4/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-/m1/s1.
What are the key properties of ethyl (4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl (4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 364.30 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 7160955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).