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

C29H29F3N2O3 — CID 53300701

IUPAC4-(2-methoxyphenyl)-5-(2-methylpropyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-c1ncn(Cc2cccc(-c3ccccc3)c2)c1CC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N2O.C2HF3O2/c1-20(2)16-25-27(24-14-7-8-15-26(24)30-3)28-19-29(25)18-21-10-9-13-23(17-21)22-11-5-4-6-12-22;3-2(4,5)1(6)7/h4-15,17,19-20H,16,18H2,1-3H3;(H,6,7)
InChIKeyLITGKJYYDYYWNL-UHFFFAOYSA-N
MW510.56 g/mol
LogP7.11
Rot. Bonds7

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

4-(2-methoxyphenyl)-5-(2-methylpropyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid (PubChem CID 53300701) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-5-(2-methylpropyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-5-(2-methylpropyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid
PubChem CID53300701
Molecular FormulaC29H29F3N2O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name4-(2-methoxyphenyl)-5-(2-methylpropyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-c1ncn(Cc2cccc(-c3ccccc3)c2)c1CC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N2O.C2HF3O2/c1-20(2)16-25-27(24-14-7-8-15-26(24)30-3)28-19-29(25)18-21-10-9-13-23(17-21)22-11-5-4-6-12-22;3-2(4,5)1(6)7/h4-15,17,19-20H,16,18H2,1-3H3;(H,6,7)
InChIKeyLITGKJYYDYYWNL-UHFFFAOYSA-N
XLogP7.11
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid
CID 126752344
(R)-3-methyl-6-(2-((5-methyl-2-(4-(trifluoromethoxy)phenyl)-1H-imidazol-1-yl)methyl)phenoxy)hexanoic acid
CID 126752361
Bocidelpar
CID 126752383
(3R)-6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 126752322
(3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 126752347
(3R)-3-methyl-6-[2-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 132009332
3-Methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 126752364
3-Methyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 126752365
3-Methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 126752418
6-[2-[[5-Methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 129026944
[5-(4-Fluoro-phenyl)-1-methyl-1H-imidazol-2-yl]-(2-methoxy-benzyl)-amine
CID 23724421
4-(6-fluoro-2''-(trifluoromethoxy)biphenyl-3-yl)-1-methyl-1H-imidazole-2-carboxamide
CID 49866244

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-5-(2-methylpropyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-methoxyphenyl)-5-(2-methylpropyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid (CID 53300701) is 4-(2-methoxyphenyl)-5-(2-methylpropyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-methoxyphenyl)-5-(2-methylpropyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-methoxyphenyl)-5-(2-methylpropyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid is COc1ccccc1-c1ncn(Cc2cccc(-c3ccccc3)c2)c1CC(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-methoxyphenyl)-5-(2-methylpropyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is LITGKJYYDYYWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O.C2HF3O2/c1-20(2)16-25-27(24-14-7-8-15-26(24)30-3)28-19-29(25)18-21-10-9-13-23(17-21)22-11-5-4-6-12-22;3-2(4,5)1(6)7/h4-15,17,19-20H,16,18H2,1-3H3;(H,6,7).
What are the key properties of 4-(2-methoxyphenyl)-5-(2-methylpropyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid?
4-(2-methoxyphenyl)-5-(2-methylpropyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 510.56 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-5-(2-methylpropyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).