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

C17H22F3N3O4 — CID 3633143

IUPACethyl 4-[4-(dimethylamino)phenyl]-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(c2ccc(N(C)C)cc2)NC(=O)N(C)C1(O)C(F)(F)F
InChIInChI=1S/C17H22F3N3O4/c1-5-27-14(24)12-13(10-6-8-11(9-7-10)22(2)3)21-15(25)23(4)16(12,26)17(18,19)20/h6-9,12-13,26H,5H2,1-4H3,(H,21,25)
InChIKeyPJERPWVXISOKSO-UHFFFAOYSA-N
MW389.37 g/mol
LogP1.88
Rot. Bonds4

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

ethyl 4-[4-(dimethylamino)phenyl]-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 3633143) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is ethyl 4-[4-(dimethylamino)phenyl]-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(dimethylamino)phenyl]-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID3633143
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Nameethyl 4-[4-(dimethylamino)phenyl]-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(c2ccc(N(C)C)cc2)NC(=O)N(C)C1(O)C(F)(F)F
InChIInChI=1S/C17H22F3N3O4/c1-5-27-14(24)12-13(10-6-8-11(9-7-10)22(2)3)21-15(25)23(4)16(12,26)17(18,19)20/h6-9,12-13,26H,5H2,1-4H3,(H,21,25)
InChIKeyPJERPWVXISOKSO-UHFFFAOYSA-N
XLogP1.88
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
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 4-[4-(dimethylamino)phenyl]-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 4-[4-(dimethylamino)phenyl]-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 3633143) is ethyl 4-[4-(dimethylamino)phenyl]-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(dimethylamino)phenyl]-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(dimethylamino)phenyl]-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)C1C(c2ccc(N(C)C)cc2)NC(=O)N(C)C1(O)C(F)(F)F.
What is the InChIKey of ethyl 4-[4-(dimethylamino)phenyl]-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is PJERPWVXISOKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O4/c1-5-27-14(24)12-13(10-6-8-11(9-7-10)22(2)3)21-15(25)23(4)16(12,26)17(18,19)20/h6-9,12-13,26H,5H2,1-4H3,(H,21,25).
What are the key properties of ethyl 4-[4-(dimethylamino)phenyl]-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl 4-[4-(dimethylamino)phenyl]-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 389.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(dimethylamino)phenyl]-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 3633143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).