2-amino-5-[2-(hydroxymethyl)-5-phenylphenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid

C25H22F3N3O4 — CID 174572022

IUPAC2-amino-5-[2-(hydroxymethyl)-5-phenylphenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C(c2ccccc2)(c2cc(-c3ccccc3)ccc2CO)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21N3O2.C2HF3O2/c1-26-21(28)23(25-22(26)24,19-10-6-3-7-11-19)20-14-17(12-13-18(20)15-27)16-8-4-2-5-9-16;3-2(4,5)1(6)7/h2-14,27H,15H2,1H3,(H2,24,25);(H,6,7)
InChIKeyWQICUGUJVQUMRR-UHFFFAOYSA-N
MW485.46 g/mol
LogP3.51
Rot. Bonds4

About 2-amino-5-[2-(hydroxymethyl)-5-phenylphenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid

2-amino-5-[2-(hydroxymethyl)-5-phenylphenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 174572022) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-amino-5-[2-(hydroxymethyl)-5-phenylphenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-5-[2-(hydroxymethyl)-5-phenylphenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
PubChem CID174572022
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name2-amino-5-[2-(hydroxymethyl)-5-phenylphenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C(c2ccccc2)(c2cc(-c3ccccc3)ccc2CO)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21N3O2.C2HF3O2/c1-26-21(28)23(25-22(26)24,19-10-6-3-7-11-19)20-14-17(12-13-18(20)15-27)16-8-4-2-5-9-16;3-2(4,5)1(6)7/h2-14,27H,15H2,1H3,(H2,24,25);(H,6,7)
InChIKeyWQICUGUJVQUMRR-UHFFFAOYSA-N
XLogP3.51
TPSA116.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(hydroxymethyl)-5-phenylphenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-5-[2-(hydroxymethyl)-5-phenylphenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid (CID 174572022) is 2-amino-5-[2-(hydroxymethyl)-5-phenylphenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-5-[2-(hydroxymethyl)-5-phenylphenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-5-[2-(hydroxymethyl)-5-phenylphenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid is CN1C(=O)C(c2ccccc2)(c2cc(-c3ccccc3)ccc2CO)N=C1N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-5-[2-(hydroxymethyl)-5-phenylphenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is WQICUGUJVQUMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2.C2HF3O2/c1-26-21(28)23(25-22(26)24,19-10-6-3-7-11-19)20-14-17(12-13-18(20)15-27)16-8-4-2-5-9-16;3-2(4,5)1(6)7/h2-14,27H,15H2,1H3,(H2,24,25);(H,6,7).
What are the key properties of 2-amino-5-[2-(hydroxymethyl)-5-phenylphenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid?
2-amino-5-[2-(hydroxymethyl)-5-phenylphenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 485.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(hydroxymethyl)-5-phenylphenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174572022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).