ethyl (4S,5R,6S)-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

C16H20F3N3O4 — CID 1230156

IUPACethyl (4S,5R,6S)-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)NC(=O)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C16H20F3N3O4/c1-4-26-13(23)11-12(9-5-7-10(8-6-9)22(2)3)20-14(24)21-15(11,25)16(17,18)19/h5-8,11-12,25H,4H2,1-3H3,(H2,20,21,24)/t11-,12?,15-/m0/s1
InChIKeyQATGBZGQJGMZKU-BQELKBSMSA-N
MW375.35 g/mol
LogP1.54
Rot. Bonds4

About ethyl (4S,5R,6S)-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

ethyl (4S,5R,6S)-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 1230156) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is ethyl (4S,5R,6S)-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,6S)-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID1230156
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Nameethyl (4S,5R,6S)-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)NC(=O)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C16H20F3N3O4/c1-4-26-13(23)11-12(9-5-7-10(8-6-9)22(2)3)20-14(24)21-15(11,25)16(17,18)19/h5-8,11-12,25H,4H2,1-3H3,(H2,20,21,24)/t11-,12?,15-/m0/s1
InChIKeyQATGBZGQJGMZKU-BQELKBSMSA-N
XLogP1.54
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R,6S)-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4S,5R,6S)-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 1230156) is ethyl (4S,5R,6S)-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R,6S)-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4S,5R,6S)-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)NC(=O)N[C@@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (4S,5R,6S)-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is QATGBZGQJGMZKU-BQELKBSMSA-N. The full InChI is InChI=1S/C16H20F3N3O4/c1-4-26-13(23)11-12(9-5-7-10(8-6-9)22(2)3)20-14(24)21-15(11,25)16(17,18)19/h5-8,11-12,25H,4H2,1-3H3,(H2,20,21,24)/t11-,12?,15-/m0/s1.
What are the key properties of ethyl (4S,5R,6S)-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl (4S,5R,6S)-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 375.35 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R,6S)-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 1230156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).