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

C22H20F5N5O2 — CID 139421739

IUPAC4-[5-(2,2-difluoro-3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCc1ccc(CC(F)(F)CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C22H20F5N5O2/c1-11-3-4-12(8-22(26,27)10-33)5-16(11)29-19-30-21(34)31(2)20-28-9-17(32(19)20)13-6-14(23)18(25)15(24)7-13/h3-7,17,33H,8-10H2,1-2H3,(H,29,30,34)
InChIKeyFSYQNGSWLBCGJR-UHFFFAOYSA-N
MW481.43 g/mol
LogP3.64
Rot. Bonds5

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

4-[5-(2,2-difluoro-3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421739) has the molecular formula C22H20F5N5O2 and a molecular weight of 481.43 g/mol. Its IUPAC name is 4-[5-(2,2-difluoro-3-hydroxypropyl)-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-(2,2-difluoro-3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421739
Molecular FormulaC22H20F5N5O2
Molecular Weight481.43 g/mol
Exact Mass481.15
IUPAC Name4-[5-(2,2-difluoro-3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCc1ccc(CC(F)(F)CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C22H20F5N5O2/c1-11-3-4-12(8-22(26,27)10-33)5-16(11)29-19-30-21(34)31(2)20-28-9-17(32(19)20)13-6-14(23)18(25)15(24)7-13/h3-7,17,33H,8-10H2,1-2H3,(H,29,30,34)
InChIKeyFSYQNGSWLBCGJR-UHFFFAOYSA-N
XLogP3.64
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
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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Related Compounds

4-[5-(Hydroxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421335
4-[4-Fluoro-5-(hydroxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421407
4-[5-(2-Hydroxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421698
4-[2-Ethyl-5-(hydroxymethyl)phenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421708
4-[5-(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 139421724
4-[2-ethyl-5-(hydroxymethyl)anilino]-6-(3,4,5-trifluorophenyl)-7,8-dihydro-6H-imidazo[1,2-a][1,3,5]triazin-2-one
CID 142331780
4-Methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
CID 142331787
4-[5-(Methoxymethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 142331834
4-[5-(3-Hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 142331836
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
4-[5-(1,1-Difluoro-2-hydroxyethyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 146363669
3-[[6-(3,5-Difluorophenyl)-1-methyl-2-oxo-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile
CID 146363993

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2-difluoro-3-hydroxypropyl)-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-(2,2-difluoro-3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 139421739) is 4-[5-(2,2-difluoro-3-hydroxypropyl)-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-(2,2-difluoro-3-hydroxypropyl)-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-(2,2-difluoro-3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is Cc1ccc(CC(F)(F)CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21.
What is the InChIKey of 4-[5-(2,2-difluoro-3-hydroxypropyl)-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 FSYQNGSWLBCGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N5O2/c1-11-3-4-12(8-22(26,27)10-33)5-16(11)29-19-30-21(34)31(2)20-28-9-17(32(19)20)13-6-14(23)18(25)15(24)7-13/h3-7,17,33H,8-10H2,1-2H3,(H,29,30,34).
What are the key properties of 4-[5-(2,2-difluoro-3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
4-[5-(2,2-difluoro-3-hydroxypropyl)-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 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2-difluoro-3-hydroxypropyl)-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 139421739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).