5-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid

C33H29F3N2O3 — CID 53312433

IUPAC5-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-c1ncn(Cc2cccc(-c3ccccc3)c2)c1-c1cc(C)cc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H28N2O.C2HF3O2/c1-22-16-23(2)18-27(17-22)31-30(28-14-7-8-15-29(28)34-3)32-21-33(31)20-24-10-9-13-26(19-24)25-11-5-4-6-12-25;3-2(4,5)1(6)7/h4-19,21H,20H2,1-3H3;(H,6,7)
InChIKeyYQVLOVSPXRRDKA-UHFFFAOYSA-N
MW558.60 g/mol
LogP8.19
Rot. Bonds6

About 5-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid

5-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid (PubChem CID 53312433) has the molecular formula C33H29F3N2O3 and a molecular weight of 558.60 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid
PubChem CID53312433
Molecular FormulaC33H29F3N2O3
Molecular Weight558.60 g/mol
Exact Mass558.21
IUPAC Name5-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-c1ncn(Cc2cccc(-c3ccccc3)c2)c1-c1cc(C)cc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H28N2O.C2HF3O2/c1-22-16-23(2)18-27(17-22)31-30(28-14-7-8-15-29(28)34-3)32-21-33(31)20-24-10-9-13-26(19-24)25-11-5-4-6-12-25;3-2(4,5)1(6)7/h4-19,21H,20H2,1-3H3;(H,6,7)
InChIKeyYQVLOVSPXRRDKA-UHFFFAOYSA-N
XLogP8.19
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid (CID 53312433) is 5-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid is COc1ccccc1-c1ncn(Cc2cccc(-c3ccccc3)c2)c1-c1cc(C)cc(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is YQVLOVSPXRRDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O.C2HF3O2/c1-22-16-23(2)18-27(17-22)31-30(28-14-7-8-15-29(28)34-3)32-21-33(31)20-24-10-9-13-26(19-24)25-11-5-4-6-12-25;3-2(4,5)1(6)7/h4-19,21H,20H2,1-3H3;(H,6,7).
What are the key properties of 5-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid?
5-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 558.60 g/mol, XLogP of 8.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53312433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).