2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid

C25H19F6N3O4 — CID 25063606

IUPAC2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(-c3cccc(OC(F)(F)F)c3)c2)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18F3N3O2.C2HF3O2/c1-29-20(30)22(28-21(29)27,17-9-3-2-4-10-17)18-11-5-7-15(13-18)16-8-6-12-19(14-16)31-23(24,25)26;3-2(4,5)1(6)7/h2-14H,1H3,(H2,27,28);(H,6,7)
InChIKeyDJVNEDCVIYCNKX-UHFFFAOYSA-N
MW539.43 g/mol
LogP4.92
Rot. Bonds4

About 2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid

2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 25063606) has the molecular formula C25H19F6N3O4 and a molecular weight of 539.43 g/mol. Its IUPAC name is 2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid
PubChem CID25063606
Molecular FormulaC25H19F6N3O4
Molecular Weight539.43 g/mol
Exact Mass539.13
IUPAC Name2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(-c3cccc(OC(F)(F)F)c3)c2)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18F3N3O2.C2HF3O2/c1-29-20(30)22(28-21(29)27,17-9-3-2-4-10-17)18-11-5-7-15(13-18)16-8-6-12-19(14-16)31-23(24,25)26;3-2(4,5)1(6)7/h2-14H,1H3,(H2,27,28);(H,6,7)
InChIKeyDJVNEDCVIYCNKX-UHFFFAOYSA-N
XLogP4.92
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid (CID 25063606) is 2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid is CN1C(=O)C(c2ccccc2)(c2cccc(-c3cccc(OC(F)(F)F)c3)c2)N=C1N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is DJVNEDCVIYCNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2.C2HF3O2/c1-29-20(30)22(28-21(29)27,17-9-3-2-4-10-17)18-11-5-7-15(13-18)16-8-6-12-19(14-16)31-23(24,25)26;3-2(4,5)1(6)7/h2-14H,1H3,(H2,27,28);(H,6,7).
What are the key properties of 2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid?
2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 539.43 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25063606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).