5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid

C24H26F4N2O3 — CID 53300726

IUPAC5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid
SMILESCCCCc1c(-c2ccccc2OC)ncn1CCc1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25FN2O.C2HF3O2/c1-3-4-11-20-22(19-10-5-6-12-21(19)26-2)24-16-25(20)14-13-17-8-7-9-18(23)15-17;3-2(4,5)1(6)7/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3;(H,6,7)
InChIKeyXALQVKGRENHRTG-UHFFFAOYSA-N
MW466.48 g/mol
LogP5.92
Rot. Bonds8

About 5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid

5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid (PubChem CID 53300726) has the molecular formula C24H26F4N2O3 and a molecular weight of 466.48 g/mol. Its IUPAC name is 5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid
PubChem CID53300726
Molecular FormulaC24H26F4N2O3
Molecular Weight466.48 g/mol
Exact Mass466.19
IUPAC Name5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid
SMILESCCCCc1c(-c2ccccc2OC)ncn1CCc1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25FN2O.C2HF3O2/c1-3-4-11-20-22(19-10-5-6-12-21(19)26-2)24-16-25(20)14-13-17-8-7-9-18(23)15-17;3-2(4,5)1(6)7/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3;(H,6,7)
InChIKeyXALQVKGRENHRTG-UHFFFAOYSA-N
XLogP5.92
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid (CID 53300726) is 5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid is CCCCc1c(-c2ccccc2OC)ncn1CCc1cccc(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is XALQVKGRENHRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O.C2HF3O2/c1-3-4-11-20-22(19-10-5-6-12-21(19)26-2)24-16-25(20)14-13-17-8-7-9-18(23)15-17;3-2(4,5)1(6)7/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3;(H,6,7).
What are the key properties of 5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid?
5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 466.48 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).