2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid;2,2,2-trifluoroacetic acid

C25H20F3N3O5 — CID 69325295

IUPAC2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C(c2ccccc2)(c2c(C(=O)O)cccc2-c2ccccc2)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19N3O3.C2HF3O2/c1-26-21(29)23(25-22(26)24,16-11-6-3-7-12-16)19-17(15-9-4-2-5-10-15)13-8-14-18(19)20(27)28;3-2(4,5)1(6)7/h2-14H,1H3,(H2,24,25)(H,27,28);(H,6,7)
InChIKeyONESKGIVAYMOGP-UHFFFAOYSA-N
MW499.45 g/mol
LogP3.72
Rot. Bonds4

About 2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid;2,2,2-trifluoroacetic acid

2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69325295) has the molecular formula C25H20F3N3O5 and a molecular weight of 499.45 g/mol. Its IUPAC name is 2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID69325295
Molecular FormulaC25H20F3N3O5
Molecular Weight499.45 g/mol
Exact Mass499.14
IUPAC Name2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C(c2ccccc2)(c2c(C(=O)O)cccc2-c2ccccc2)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19N3O3.C2HF3O2/c1-26-21(29)23(25-22(26)24,16-11-6-3-7-12-16)19-17(15-9-4-2-5-10-15)13-8-14-18(19)20(27)28;3-2(4,5)1(6)7/h2-14H,1H3,(H2,24,25)(H,27,28);(H,6,7)
InChIKeyONESKGIVAYMOGP-UHFFFAOYSA-N
XLogP3.72
TPSA133.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid;2,2,2-trifluoroacetic acid (CID 69325295) is 2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid;2,2,2-trifluoroacetic acid is CN1C(=O)C(c2ccccc2)(c2c(C(=O)O)cccc2-c2ccccc2)N=C1N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ONESKGIVAYMOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3.C2HF3O2/c1-26-21(29)23(25-22(26)24,16-11-6-3-7-12-16)19-17(15-9-4-2-5-10-15)13-8-14-18(19)20(27)28;3-2(4,5)1(6)7/h2-14H,1H3,(H2,24,25)(H,27,28);(H,6,7).
What are the key properties of 2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid;2,2,2-trifluoroacetic acid?
2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 499.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69325295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).