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

C23H24F4N2O3 — CID 53300710

IUPAC4-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid
SMILESCCCc1c(-c2ccc(F)cc2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23FN2O.C2HF3O2/c1-3-6-19-21(17-9-11-18(22)12-10-17)23-15-24(19)14-13-16-7-4-5-8-20(16)25-2;3-2(4,5)1(6)7/h4-5,7-12,15H,3,6,13-14H2,1-2H3;(H,6,7)
InChIKeyNTZACNBMQKXGIQ-UHFFFAOYSA-N
MW452.45 g/mol
LogP5.53
Rot. Bonds7

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

4-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid (PubChem CID 53300710) has the molecular formula C23H24F4N2O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid
PubChem CID53300710
Molecular FormulaC23H24F4N2O3
Molecular Weight452.45 g/mol
Exact Mass452.17
IUPAC Name4-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid
SMILESCCCc1c(-c2ccc(F)cc2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23FN2O.C2HF3O2/c1-3-6-19-21(17-9-11-18(22)12-10-17)23-15-24(19)14-13-16-7-4-5-8-20(16)25-2;3-2(4,5)1(6)7/h4-5,7-12,15H,3,6,13-14H2,1-2H3;(H,6,7)
InChIKeyNTZACNBMQKXGIQ-UHFFFAOYSA-N
XLogP5.53
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid (CID 53300710) is 4-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid is CCCc1c(-c2ccc(F)cc2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is NTZACNBMQKXGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O.C2HF3O2/c1-3-6-19-21(17-9-11-18(22)12-10-17)23-15-24(19)14-13-16-7-4-5-8-20(16)25-2;3-2(4,5)1(6)7/h4-5,7-12,15H,3,6,13-14H2,1-2H3;(H,6,7).
What are the key properties of 4-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid?
4-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 452.45 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).