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

C21H21F3N2O5 — CID 42227841

IUPACethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C21H21F3N2O5/c1-2-30-18(27)16-17(25-19(28)26-20(16,29)21(22,23)24)14-8-10-15(11-9-14)31-12-13-6-4-3-5-7-13/h3-11,16-17,29H,2,12H2,1H3,(H2,25,26,28)/t16-,17-,20+/m1/s1
InChIKeySGVVQARBXFRKKR-HLIPFELVSA-N
MW438.40 g/mol
LogP3.05
Rot. Bonds6

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

ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 42227841) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID42227841
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Nameethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C21H21F3N2O5/c1-2-30-18(27)16-17(25-19(28)26-20(16,29)21(22,23)24)14-8-10-15(11-9-14)31-12-13-6-4-3-5-7-13/h3-11,16-17,29H,2,12H2,1H3,(H2,25,26,28)/t16-,17-,20+/m1/s1
InChIKeySGVVQARBXFRKKR-HLIPFELVSA-N
XLogP3.05
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-hydroxy-2-oxo-6-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 45124239
ethyl (4R,5R,6S)-4-hydroxy-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51677573
ethyl 6-[4-[benzyl(ethyl)amino]phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 4104909
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
ethyl (4S,5R,6S)-4-hydroxy-2-oxo-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6551821
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
(4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51443645
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,6R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227822
ethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7721868
ethyl (4R,5S,6R)-6-(3-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7741584

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 42227841) is ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)[C@H]1[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N[C@@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is SGVVQARBXFRKKR-HLIPFELVSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c1-2-30-18(27)16-17(25-19(28)26-20(16,29)21(22,23)24)14-8-10-15(11-9-14)31-12-13-6-4-3-5-7-13/h3-11,16-17,29H,2,12H2,1H3,(H2,25,26,28)/t16-,17-,20+/m1/s1.
What are the key properties of ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 438.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 42227841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).