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

C14H13Cl2F3N2O4 — CID 7721868

IUPACethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C14H13Cl2F3N2O4/c1-2-25-11(22)9-10(6-3-4-7(15)8(16)5-6)20-12(23)21-13(9,24)14(17,18)19/h3-5,9-10,24H,2H2,1H3,(H2,20,21,23)/t9-,10+,13-/m1/s1
InChIKeyMAIPGVXCXAWRIX-GBIKHYSHSA-N
MW401.17 g/mol
LogP2.78
Rot. Bonds3

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

ethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 7721868) has the molecular formula C14H13Cl2F3N2O4 and a molecular weight of 401.17 g/mol. Its IUPAC name is ethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID7721868
Molecular FormulaC14H13Cl2F3N2O4
Molecular Weight401.17 g/mol
Exact Mass400.02
IUPAC Nameethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C14H13Cl2F3N2O4/c1-2-25-11(22)9-10(6-3-4-7(15)8(16)5-6)20-12(23)21-13(9,24)14(17,18)19/h3-5,9-10,24H,2H2,1H3,(H2,20,21,23)/t9-,10+,13-/m1/s1
InChIKeyMAIPGVXCXAWRIX-GBIKHYSHSA-N
XLogP2.78
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.17
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
ethyl (4R,5R,6S)-4-hydroxy-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51677573
ethyl (4R,5S,6R)-6-(3-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7741584
ethyl (4S,5R,6R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227822
ethyl (4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6552867
4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
CID 7832478
ethyl (4R,5R,6S)-6-(3-bromophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7220992
ethyl (4S,5R,6S)-6-(2-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 98734105
ethyl (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7123477
ethyl (4S,5S,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1042467
ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 97038298
ethyl (4S,5R,6S)-4-hydroxy-2-oxo-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6551821

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 7721868) is ethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N[C@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is MAIPGVXCXAWRIX-GBIKHYSHSA-N. The full InChI is InChI=1S/C14H13Cl2F3N2O4/c1-2-25-11(22)9-10(6-3-4-7(15)8(16)5-6)20-12(23)21-13(9,24)14(17,18)19/h3-5,9-10,24H,2H2,1H3,(H2,20,21,23)/t9-,10+,13-/m1/s1.
What are the key properties of ethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 401.17 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 7721868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).