3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid

C26H22F3N3O5 — CID 68967778

IUPAC3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1c(-c2cccc(C(=O)O)c2)cccc1C1(c2ccccc2)N=C(N)N(C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H21N3O3.C2HF3O2/c1-15-19(16-8-6-9-17(14-16)21(28)29)12-7-13-20(15)24(18-10-4-3-5-11-18)22(30)27(2)23(25)26-24;3-2(4,5)1(6)7/h3-14H,1-2H3,(H2,25,26)(H,28,29);(H,6,7)
InChIKeyWHWFAWNSPVMRGF-UHFFFAOYSA-N
MW513.47 g/mol
LogP4.02
Rot. Bonds4

About 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid

3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68967778) has the molecular formula C26H22F3N3O5 and a molecular weight of 513.47 g/mol. Its IUPAC name is 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID68967778
Molecular FormulaC26H22F3N3O5
Molecular Weight513.47 g/mol
Exact Mass513.15
IUPAC Name3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1c(-c2cccc(C(=O)O)c2)cccc1C1(c2ccccc2)N=C(N)N(C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H21N3O3.C2HF3O2/c1-15-19(16-8-6-9-17(14-16)21(28)29)12-7-13-20(15)24(18-10-4-3-5-11-18)22(30)27(2)23(25)26-24;3-2(4,5)1(6)7/h3-14H,1-2H3,(H2,25,26)(H,28,29);(H,6,7)
InChIKeyWHWFAWNSPVMRGF-UHFFFAOYSA-N
XLogP4.02
TPSA133.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 68967778) is 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid is Cc1c(-c2cccc(C(=O)O)c2)cccc1C1(c2ccccc2)N=C(N)N(C)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WHWFAWNSPVMRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3.C2HF3O2/c1-15-19(16-8-6-9-17(14-16)21(28)29)12-7-13-20(15)24(18-10-4-3-5-11-18)22(30)27(2)23(25)26-24;3-2(4,5)1(6)7/h3-14H,1-2H3,(H2,25,26)(H,28,29);(H,6,7).
What are the key properties of 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 513.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68967778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).