4-[5-(1,1-difluoro-2-methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

C22H20F5N5O2 — CID 146363668

IUPAC4-[5-(1,1-difluoro-2-methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCOCC(F)(F)c1ccc(C)c(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c1
InChIInChI=1S/C22H20F5N5O2/c1-11-4-5-13(22(26,27)10-34-3)8-16(11)29-19-30-21(33)31(2)20-28-9-17(32(19)20)12-6-14(23)18(25)15(24)7-12/h4-8,17H,9-10H2,1-3H3,(H,29,30,33)
InChIKeyWWHFQCMLMFDJHM-UHFFFAOYSA-N
MW481.43 g/mol
LogP4.21
Rot. Bonds5

About 4-[5-(1,1-difluoro-2-methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

4-[5-(1,1-difluoro-2-methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 146363668) has the molecular formula C22H20F5N5O2 and a molecular weight of 481.43 g/mol. Its IUPAC name is 4-[5-(1,1-difluoro-2-methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name4-[5-(1,1-difluoro-2-methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID146363668
Molecular FormulaC22H20F5N5O2
Molecular Weight481.43 g/mol
Exact Mass481.15
IUPAC Name4-[5-(1,1-difluoro-2-methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCOCC(F)(F)c1ccc(C)c(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c1
InChIInChI=1S/C22H20F5N5O2/c1-11-4-5-13(22(26,27)10-34-3)8-16(11)29-19-30-21(33)31(2)20-28-9-17(32(19)20)12-6-14(23)18(25)15(24)7-12/h4-8,17H,9-10H2,1-3H3,(H,29,30,33)
InChIKeyWWHFQCMLMFDJHM-UHFFFAOYSA-N
XLogP4.21
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1-difluoro-2-methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 4-[5-(1,1-difluoro-2-methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 146363668) is 4-[5-(1,1-difluoro-2-methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for 4-[5-(1,1-difluoro-2-methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 4-[5-(1,1-difluoro-2-methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is COCC(F)(F)c1ccc(C)c(/N=C2\NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N32)c1.
What is the InChIKey of 4-[5-(1,1-difluoro-2-methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is WWHFQCMLMFDJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N5O2/c1-11-4-5-13(22(26,27)10-34-3)8-16(11)29-19-30-21(33)31(2)20-28-9-17(32(19)20)12-6-14(23)18(25)15(24)7-12/h4-8,17H,9-10H2,1-3H3,(H,29,30,33).
What are the key properties of 4-[5-(1,1-difluoro-2-methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
4-[5-(1,1-difluoro-2-methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 481.43 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,1-difluoro-2-methoxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 146363668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).