2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one

C22H16F4N4O2 — CID 45488111

IUPAC2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one
SMILESCN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIInChI=1S/C22H16F4N4O2/c1-30-19(31)21(29-20(30)27,14-7-9-16(10-8-14)32-22(24,25)26)15-5-2-4-13(12-15)17-6-3-11-28-18(17)23/h2-12H,1H3,(H2,27,29)
InChIKeyJFVCKHOQNLFVNL-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.82
Rot. Bonds4

About 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one

2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one (PubChem CID 45488111) has the molecular formula C22H16F4N4O2 and a molecular weight of 444.39 g/mol. Its IUPAC name is 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one
PubChem CID45488111
Molecular FormulaC22H16F4N4O2
Molecular Weight444.39 g/mol
Exact Mass444.12
IUPAC Name2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one
SMILESCN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIInChI=1S/C22H16F4N4O2/c1-30-19(31)21(29-20(30)27,14-7-9-16(10-8-14)32-22(24,25)26)15-5-2-4-13(12-15)17-6-3-11-28-18(17)23/h2-12H,1H3,(H2,27,29)
InChIKeyJFVCKHOQNLFVNL-UHFFFAOYSA-N
XLogP3.82
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one?
The IUPAC name of 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one (CID 45488111) is 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one.
What is the SMILES notation for 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one?
The canonical SMILES for 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one is CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N.
What is the InChIKey of 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one?
The InChIKey is JFVCKHOQNLFVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O2/c1-30-19(31)21(29-20(30)27,14-7-9-16(10-8-14)32-22(24,25)26)15-5-2-4-13(12-15)17-6-3-11-28-18(17)23/h2-12H,1H3,(H2,27,29).
What are the key properties of 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one?
2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one has a molecular weight of 444.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one is sourced from PubChem (CID 45488111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).