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

C23H26F3N3O4 — CID 4104909

IUPACethyl 6-[4-[benzyl(ethyl)amino]phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(c2ccc(N(CC)Cc3ccccc3)cc2)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C23H26F3N3O4/c1-3-29(14-15-8-6-5-7-9-15)17-12-10-16(11-13-17)19-18(20(30)33-4-2)22(32,23(24,25)26)28-21(31)27-19/h5-13,18-19,32H,3-4,14H2,1-2H3,(H2,27,28,31)
InChIKeyNJFALYBTULVSER-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.50
Rot. Bonds7

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

ethyl 6-[4-[benzyl(ethyl)amino]phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 4104909) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is ethyl 6-[4-[benzyl(ethyl)amino]phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[benzyl(ethyl)amino]phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID4104909
Molecular FormulaC23H26F3N3O4
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC Nameethyl 6-[4-[benzyl(ethyl)amino]phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(c2ccc(N(CC)Cc3ccccc3)cc2)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C23H26F3N3O4/c1-3-29(14-15-8-6-5-7-9-15)17-12-10-16(11-13-17)19-18(20(30)33-4-2)22(32,23(24,25)26)28-21(31)27-19/h5-13,18-19,32H,3-4,14H2,1-2H3,(H2,27,28,31)
InChIKeyNJFALYBTULVSER-UHFFFAOYSA-N
XLogP3.50
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.50
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 6-[4-[benzyl(ethyl)amino]phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 6-[4-[benzyl(ethyl)amino]phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 4104909) is ethyl 6-[4-[benzyl(ethyl)amino]phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 6-[4-[benzyl(ethyl)amino]phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 6-[4-[benzyl(ethyl)amino]phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)C1C(c2ccc(N(CC)Cc3ccccc3)cc2)NC(=O)NC1(O)C(F)(F)F.
What is the InChIKey of ethyl 6-[4-[benzyl(ethyl)amino]phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is NJFALYBTULVSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4/c1-3-29(14-15-8-6-5-7-9-15)17-12-10-16(11-13-17)19-18(20(30)33-4-2)22(32,23(24,25)26)28-21(31)27-19/h5-13,18-19,32H,3-4,14H2,1-2H3,(H2,27,28,31).
What are the key properties of ethyl 6-[4-[benzyl(ethyl)amino]phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl 6-[4-[benzyl(ethyl)amino]phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 465.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[benzyl(ethyl)amino]phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 4104909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).