2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C22H22F3N7O3 — CID 135479197

IUPAC2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESCOc1cc(/C=N/Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)ccc1O
InChIInChI=1S/C22H22F3N7O3/c1-34-18-11-14(5-6-17(18)33)13-26-31-20-28-19(29-21(30-20)32-7-9-35-10-8-32)27-16-4-2-3-15(12-16)22(23,24)25/h2-6,11-13,33H,7-10H2,1H3,(H2,27,28,29,30,31)/b26-13+
InChIKeyWXEMYLHDDXIYGK-LGJNPRDNSA-N
MW489.46 g/mol
LogP3.63
Rot. Bonds7

About 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135479197) has the molecular formula C22H22F3N7O3 and a molecular weight of 489.46 g/mol. Its IUPAC name is 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
PubChem CID135479197
Molecular FormulaC22H22F3N7O3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESCOc1cc(/C=N/Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)ccc1O
InChIInChI=1S/C22H22F3N7O3/c1-34-18-11-14(5-6-17(18)33)13-26-31-20-28-19(29-21(30-20)32-7-9-35-10-8-32)27-16-4-2-3-15(12-16)22(23,24)25/h2-6,11-13,33H,7-10H2,1H3,(H2,27,28,29,30,31)/b26-13+
InChIKeyWXEMYLHDDXIYGK-LGJNPRDNSA-N
XLogP3.63
TPSA117.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 135479197) is 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is COc1cc(/C=N/Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)ccc1O.
What is the InChIKey of 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is WXEMYLHDDXIYGK-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H22F3N7O3/c1-34-18-11-14(5-6-17(18)33)13-26-31-20-28-19(29-21(30-20)32-7-9-35-10-8-32)27-16-4-2-3-15(12-16)22(23,24)25/h2-6,11-13,33H,7-10H2,1H3,(H2,27,28,29,30,31)/b26-13+.
What are the key properties of 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 489.46 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135479197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).