4-[[5-(4-phenylphenoxy)-1H-imidazol-2-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

C25H18F3N3O3 — CID 67612631

IUPAC4-[[5-(4-phenylphenoxy)-1H-imidazol-2-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(Cc2ncc(Oc3ccc(-c4ccccc4)cc3)[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H17N3O.C2HF3O2/c24-15-18-8-6-17(7-9-18)14-22-25-16-23(26-22)27-21-12-10-20(11-13-21)19-4-2-1-3-5-19;3-2(4,5)1(6)7/h1-13,16H,14H2,(H,25,26);(H,6,7)
InChIKeyLWCISHRMGOIOTD-UHFFFAOYSA-N
MW465.43 g/mol
LogP5.96
Rot. Bonds5

About 4-[[5-(4-phenylphenoxy)-1H-imidazol-2-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

4-[[5-(4-phenylphenoxy)-1H-imidazol-2-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 67612631) has the molecular formula C25H18F3N3O3 and a molecular weight of 465.43 g/mol. Its IUPAC name is 4-[[5-(4-phenylphenoxy)-1H-imidazol-2-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[5-(4-phenylphenoxy)-1H-imidazol-2-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID67612631
Molecular FormulaC25H18F3N3O3
Molecular Weight465.43 g/mol
Exact Mass465.13
IUPAC Name4-[[5-(4-phenylphenoxy)-1H-imidazol-2-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(Cc2ncc(Oc3ccc(-c4ccccc4)cc3)[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H17N3O.C2HF3O2/c24-15-18-8-6-17(7-9-18)14-22-25-16-23(26-22)27-21-12-10-20(11-13-21)19-4-2-1-3-5-19;3-2(4,5)1(6)7/h1-13,16H,14H2,(H,25,26);(H,6,7)
InChIKeyLWCISHRMGOIOTD-UHFFFAOYSA-N
XLogP5.96
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-phenylphenoxy)-1H-imidazol-2-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[5-(4-phenylphenoxy)-1H-imidazol-2-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 67612631) is 4-[[5-(4-phenylphenoxy)-1H-imidazol-2-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[5-(4-phenylphenoxy)-1H-imidazol-2-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[5-(4-phenylphenoxy)-1H-imidazol-2-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(Cc2ncc(Oc3ccc(-c4ccccc4)cc3)[nH]2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[5-(4-phenylphenoxy)-1H-imidazol-2-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is LWCISHRMGOIOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O.C2HF3O2/c24-15-18-8-6-17(7-9-18)14-22-25-16-23(26-22)27-21-12-10-20(11-13-21)19-4-2-1-3-5-19;3-2(4,5)1(6)7/h1-13,16H,14H2,(H,25,26);(H,6,7).
What are the key properties of 4-[[5-(4-phenylphenoxy)-1H-imidazol-2-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
4-[[5-(4-phenylphenoxy)-1H-imidazol-2-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 465.43 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-phenylphenoxy)-1H-imidazol-2-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67612631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).