2-amino-3-[[3-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one

C31H22F4N4O2 — CID 135155833

About 2-amino-3-[[3-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one

2-amino-3-[[3-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one (PubChem CID 135155833) has the molecular formula C31H22F4N4O2 and a molecular weight of 558.54 g/mol. Its IUPAC name is 2-amino-3-[[3-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one.

Molecular Properties

• Compound Name: 2-amino-3-[[3-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one
• PubChem CID: 135155833
• Molecular Formula: C31H22F4N4O2
• Molecular Weight: 558.54 g/mol
• Exact Mass: 558.17
• IUPAC Name: 2-amino-3-[[3-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one
• SMILES: NC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1Cc1cccc(C(=O)N2Cc3cc(F)c(F)cc3C2)c1
• InChI: InChI=1S/C31H22F4N4O2/c32-24-8-4-22(5-9-24)31(23-6-10-25(33)11-7-23)29(41)39(30(36)37-31)15-18-2-1-3-19(12-18)28(40)38-16-20-13-26(34)27(35)14-21(20)17-38/h1-14H,15-17H2,(H2,36,37)
• InChIKey: MBDGDRFPXMGWOL-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 79.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one?

The IUPAC name of 2-amino-3-[[3-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one (CID 135155833) is 2-amino-3-[[3-(5,6-difluoro-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-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one?

The canonical SMILES for 2-amino-3-[[3-(5,6-difluoro-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)N2Cc3cc(F)c(F)cc3C2)c1.

What is the InChIKey of 2-amino-3-[[3-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one?

The InChIKey is MBDGDRFPXMGWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F4N4O2/c32-24-8-4-22(5-9-24)31(23-6-10-25(33)11-7-23)29(41)39(30(36)37-31)15-18-2-1-3-19(12-18)28(40)38-16-20-13-26(34)27(35)14-21(20)17-38/h1-14H,15-17H2,(H2,36,37).

What are the key properties of 2-amino-3-[[3-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one?

2-amino-3-[[3-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one has a molecular weight of 558.54 g/mol, XLogP of 5.00, 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-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 135155833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).