[3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate

C25H21F3N3O6S- — CID 152762993

IUPAC[3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate
SMILESCOc1cc(CS(=O)(=O)[O-])cc(-c2cccc(C3(c4ccc(OC(F)(F)F)cc4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C25H22F3N3O6S/c1-31-22(32)24(30-23(31)29,18-6-8-20(9-7-18)37-25(26,27)28)19-5-3-4-16(12-19)17-10-15(14-38(33,34)35)11-21(13-17)36-2/h3-13H,14H2,1-2H3,(H2,29,30)(H,33,34,35)/p-1
InChIKeyDYHSFHISILFMQT-UHFFFAOYSA-M
MW548.52 g/mol
LogP3.34
Rot. Bonds7

About [3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate

[3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate (PubChem CID 152762993) has the molecular formula C25H21F3N3O6S- and a molecular weight of 548.52 g/mol. Its IUPAC name is [3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate.

Molecular Properties

Compound Name[3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate
PubChem CID152762993
Molecular FormulaC25H21F3N3O6S-
Molecular Weight548.52 g/mol
Exact Mass548.11
IUPAC Name[3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate
SMILESCOc1cc(CS(=O)(=O)[O-])cc(-c2cccc(C3(c4ccc(OC(F)(F)F)cc4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C25H22F3N3O6S/c1-31-22(32)24(30-23(31)29,18-6-8-20(9-7-18)37-25(26,27)28)19-5-3-4-16(12-19)17-10-15(14-38(33,34)35)11-21(13-17)36-2/h3-13H,14H2,1-2H3,(H2,29,30)(H,33,34,35)/p-1
InChIKeyDYHSFHISILFMQT-UHFFFAOYSA-M
XLogP3.34
TPSA134.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-[3-[2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonic acid
CID 91533265
2-amino-5-[3-[3-bromo-5-(trifluoromethoxy)phenyl]phenyl]-3-methyl-5-phenylimidazol-4-one
CID 59388140
2-amino-5-[3-(3-methoxyphenyl)phenyl]-3-methyl-5-(4-methylphenyl)imidazol-4-one;trifluoromethanethiol
CID 143463779
2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid
CID 25063606
2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride
CID 87622032
2-amino-5-(4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
CID 141128111
[3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
CID 143463786
[3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
CID 87682520
[4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride
CID 87682247
2-amino-3-methyl-5-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]imidazol-4-one
CID 59386861
2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one
CID 25063366
2-amino-5-[3-(2-hydroxy-5-methoxyphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 16750245

Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate?
The IUPAC name of [3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate (CID 152762993) is [3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate.
What is the SMILES notation for [3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate?
The canonical SMILES for [3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate is COc1cc(CS(=O)(=O)[O-])cc(-c2cccc(C3(c4ccc(OC(F)(F)F)cc4)N=C(N)N(C)C3=O)c2)c1.
What is the InChIKey of [3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate?
The InChIKey is DYHSFHISILFMQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22F3N3O6S/c1-31-22(32)24(30-23(31)29,18-6-8-20(9-7-18)37-25(26,27)28)19-5-3-4-16(12-19)17-10-15(14-38(33,34)35)11-21(13-17)36-2/h3-13H,14H2,1-2H3,(H2,29,30)(H,33,34,35)/p-1.
What are the key properties of [3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate?
[3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate has a molecular weight of 548.52 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate is sourced from PubChem (CID 152762993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).