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

C21H18F5N5O2 — CID 146363669

IUPAC4-[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
SMILESCc1ccc(C(F)(F)CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C21H18F5N5O2/c1-10-3-4-12(21(25,26)9-32)7-15(10)28-18-29-20(33)30(2)19-27-8-16(31(18)19)11-5-13(22)17(24)14(23)6-11/h3-7,16,32H,8-9H2,1-2H3,(H,28,29,33)
InChIKeyDLRVQMPGDPCWLZ-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.55
Rot. Bonds4

About 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

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 (PubChem CID 146363669) has the molecular formula C21H18F5N5O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID146363669
Molecular FormulaC21H18F5N5O2
Molecular Weight467.40 g/mol
Exact Mass467.14
IUPAC Name4-[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
SMILESCc1ccc(C(F)(F)CO)cc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C21H18F5N5O2/c1-10-3-4-12(21(25,26)9-32)7-15(10)28-18-29-20(33)30(2)19-27-8-16(31(18)19)11-5-13(22)17(24)14(23)6-11/h3-7,16,32H,8-9H2,1-2H3,(H,28,29,33)
InChIKeyDLRVQMPGDPCWLZ-UHFFFAOYSA-N
XLogP3.55
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(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-(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?
The InChIKey is DLRVQMPGDPCWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N5O2/c1-10-3-4-12(21(25,26)9-32)7-15(10)28-18-29-20(33)30(2)19-27-8-16(31(18)19)11-5-13(22)17(24)14(23)6-11/h3-7,16,32H,8-9H2,1-2H3,(H,28,29,33).
What are the key properties of 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?
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 has a molecular weight of 467.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146363669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).