[4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate

C24H20F3N3O5S — CID 16750226

IUPAC[4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
SMILESCOc1cccc(-c2cccc(C3(c4ccc(OS(=O)(=O)C(F)(F)F)cc4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C24H20F3N3O5S/c1-30-21(31)23(29-22(30)28,17-9-11-19(12-10-17)35-36(32,33)24(25,26)27)18-7-3-5-15(13-18)16-6-4-8-20(14-16)34-2/h3-14H,1-2H3,(H2,28,29)
InChIKeySOGRJCSLSGJBSI-UHFFFAOYSA-N
MW519.50 g/mol
LogP3.62
Rot. Bonds6

About [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate

[4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 16750226) has the molecular formula C24H20F3N3O5S and a molecular weight of 519.50 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
PubChem CID16750226
Molecular FormulaC24H20F3N3O5S
Molecular Weight519.50 g/mol
Exact Mass519.11
IUPAC Name[4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
SMILESCOc1cccc(-c2cccc(C3(c4ccc(OS(=O)(=O)C(F)(F)F)cc4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C24H20F3N3O5S/c1-30-21(31)23(29-22(30)28,17-9-11-19(12-10-17)35-36(32,33)24(25,26)27)18-7-3-5-15(13-18)16-6-4-8-20(14-16)34-2/h3-14H,1-2H3,(H2,28,29)
InChIKeySOGRJCSLSGJBSI-UHFFFAOYSA-N
XLogP3.62
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate (CID 16750226) is [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate is COc1cccc(-c2cccc(C3(c4ccc(OS(=O)(=O)C(F)(F)F)cc4)N=C(N)N(C)C3=O)c2)c1.
What is the InChIKey of [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is SOGRJCSLSGJBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O5S/c1-30-21(31)23(29-22(30)28,17-9-11-19(12-10-17)35-36(32,33)24(25,26)27)18-7-3-5-15(13-18)16-6-4-8-20(14-16)34-2/h3-14H,1-2H3,(H2,28,29).
What are the key properties of [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
[4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 519.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 16750226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).