2-amino-3-[[3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one

C31H23F3N4O2 — CID 135155875

IUPAC2-amino-3-[[3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one
SMILESNC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1Cc1cccc(C(=O)N2Cc3ccc(F)cc3C2)c1
InChIInChI=1S/C31H23F3N4O2/c32-25-10-5-23(6-11-25)31(24-7-12-26(33)13-8-24)29(40)38(30(35)36-31)16-19-2-1-3-20(14-19)28(39)37-17-21-4-9-27(34)15-22(21)18-37/h1-15H,16-18H2,(H2,35,36)
InChIKeyKZEGFNDUSXPPBF-UHFFFAOYSA-N
MW540.55 g/mol
LogP4.86
Rot. Bonds5

About 2-amino-3-[[3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one

2-amino-3-[[3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one (PubChem CID 135155875) has the molecular formula C31H23F3N4O2 and a molecular weight of 540.55 g/mol. Its IUPAC name is 2-amino-3-[[3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one
PubChem CID135155875
Molecular FormulaC31H23F3N4O2
Molecular Weight540.55 g/mol
Exact Mass540.18
IUPAC Name2-amino-3-[[3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one
SMILESNC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1Cc1cccc(C(=O)N2Cc3ccc(F)cc3C2)c1
InChIInChI=1S/C31H23F3N4O2/c32-25-10-5-23(6-11-25)31(24-7-12-26(33)13-8-24)29(40)38(30(35)36-31)16-19-2-1-3-20(14-19)28(39)37-17-21-4-9-27(34)15-22(21)18-37/h1-15H,16-18H2,(H2,35,36)
InChIKeyKZEGFNDUSXPPBF-UHFFFAOYSA-N
XLogP4.86
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one?
The IUPAC name of 2-amino-3-[[3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one (CID 135155875) is 2-amino-3-[[3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one.
What is the SMILES notation for 2-amino-3-[[3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one?
The canonical SMILES for 2-amino-3-[[3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one is NC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1Cc1cccc(C(=O)N2Cc3ccc(F)cc3C2)c1.
What is the InChIKey of 2-amino-3-[[3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one?
The InChIKey is KZEGFNDUSXPPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O2/c32-25-10-5-23(6-11-25)31(24-7-12-26(33)13-8-24)29(40)38(30(35)36-31)16-19-2-1-3-20(14-19)28(39)37-17-21-4-9-27(34)15-22(21)18-37/h1-15H,16-18H2,(H2,35,36).
What are the key properties of 2-amino-3-[[3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one?
2-amino-3-[[3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one has a molecular weight of 540.55 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 135155875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).