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

C31H24F2N4O2 — CID 135155804

IUPAC2-amino-3-[[3-(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)N2Cc3ccccc3C2)c1
InChIInChI=1S/C31H24F2N4O2/c32-26-12-8-24(9-13-26)31(25-10-14-27(33)15-11-25)29(39)37(30(34)35-31)17-20-4-3-7-21(16-20)28(38)36-18-22-5-1-2-6-23(22)19-36/h1-16H,17-19H2,(H2,34,35)
InChIKeyXOGLDIOVEHXAQJ-UHFFFAOYSA-N
MW522.56 g/mol
LogP4.72
Rot. Bonds5

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

2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one (PubChem CID 135155804) has the molecular formula C31H24F2N4O2 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one
PubChem CID135155804
Molecular FormulaC31H24F2N4O2
Molecular Weight522.56 g/mol
Exact Mass522.19
IUPAC Name2-amino-3-[[3-(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)N2Cc3ccccc3C2)c1
InChIInChI=1S/C31H24F2N4O2/c32-26-12-8-24(9-13-26)31(25-10-14-27(33)15-11-25)29(39)37(30(34)35-31)17-20-4-3-7-21(16-20)28(38)36-18-22-5-1-2-6-23(22)19-36/h1-16H,17-19H2,(H2,34,35)
InChIKeyXOGLDIOVEHXAQJ-UHFFFAOYSA-N
XLogP4.72
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 54.72
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-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one?
The IUPAC name of 2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one (CID 135155804) is 2-amino-3-[[3-(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-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one?
The canonical SMILES for 2-amino-3-[[3-(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)N2Cc3ccccc3C2)c1.
What is the InChIKey of 2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one?
The InChIKey is XOGLDIOVEHXAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N4O2/c32-26-12-8-24(9-13-26)31(25-10-14-27(33)15-11-25)29(39)37(30(34)35-31)17-20-4-3-7-21(16-20)28(38)36-18-22-5-1-2-6-23(22)19-36/h1-16H,17-19H2,(H2,34,35).
What are the key properties of 2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one?
2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one has a molecular weight of 522.56 g/mol, XLogP of 4.72, 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-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 135155804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).