1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione

C33H27F9N6O9 — CID 58582703

IUPAC1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCOc2ccc(C(=NO)C(F)(F)F)cc2)c(=O)n(CCOc2ccc(C(=NO)C(F)(F)F)cc2)c(=O)n1CCOc1ccc(C(=NO)C(F)(F)F)cc1
InChIInChI=1S/C33H27F9N6O9/c34-31(35,36)25(43-52)19-1-7-22(8-2-19)55-16-13-46-28(49)47(14-17-56-23-9-3-20(4-10-23)26(44-53)32(37,38)39)30(51)48(29(46)50)15-18-57-24-11-5-21(6-12-24)27(45-54)33(40,41)42/h1-12,52-54H,13-18H2
InChIKeyCKZAHBNERFLHDD-UHFFFAOYSA-N
MW822.59 g/mol
LogP4.63
Rot. Bonds15

About 1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 58582703) has the molecular formula C33H27F9N6O9 and a molecular weight of 822.59 g/mol. Its IUPAC name is 1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID58582703
Molecular FormulaC33H27F9N6O9
Molecular Weight822.59 g/mol
Exact Mass822.17
IUPAC Name1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCOc2ccc(C(=NO)C(F)(F)F)cc2)c(=O)n(CCOc2ccc(C(=NO)C(F)(F)F)cc2)c(=O)n1CCOc1ccc(C(=NO)C(F)(F)F)cc1
InChIInChI=1S/C33H27F9N6O9/c34-31(35,36)25(43-52)19-1-7-22(8-2-19)55-16-13-46-28(49)47(14-17-56-23-9-3-20(4-10-23)26(44-53)32(37,38)39)30(51)48(29(46)50)15-18-57-24-11-5-21(6-12-24)27(45-54)33(40,41)42/h1-12,52-54H,13-18H2
InChIKeyCKZAHBNERFLHDD-UHFFFAOYSA-N
XLogP4.63
TPSA191.46 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.59
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (CID 58582703) is 1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CCOc2ccc(C(=NO)C(F)(F)F)cc2)c(=O)n(CCOc2ccc(C(=NO)C(F)(F)F)cc2)c(=O)n1CCOc1ccc(C(=NO)C(F)(F)F)cc1.
What is the InChIKey of 1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is CKZAHBNERFLHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F9N6O9/c34-31(35,36)25(43-52)19-1-7-22(8-2-19)55-16-13-46-28(49)47(14-17-56-23-9-3-20(4-10-23)26(44-53)32(37,38)39)30(51)48(29(46)50)15-18-57-24-11-5-21(6-12-24)27(45-54)33(40,41)42/h1-12,52-54H,13-18H2.
What are the key properties of 1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 822.59 g/mol, XLogP of 4.63, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[2-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 58582703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).