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

C32H26F2N4O2 — CID 135155673

IUPAC2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]imidazol-4-one
SMILESCC1c2ccccc2CN1C(=O)c1cccc(CN2C(=O)C(c3ccc(F)cc3)(c3ccc(F)cc3)N=C2N)c1
InChIInChI=1S/C32H26F2N4O2/c1-20-28-8-3-2-6-23(28)19-37(20)29(39)22-7-4-5-21(17-22)18-38-30(40)32(36-31(38)35,24-9-13-26(33)14-10-24)25-11-15-27(34)16-12-25/h2-17,20H,18-19H2,1H3,(H2,35,36)
InChIKeyOKWFPCLCEILYKD-UHFFFAOYSA-N
MW536.58 g/mol
LogP5.28
Rot. Bonds5

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

2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]imidazol-4-one (PubChem CID 135155673) has the molecular formula C32H26F2N4O2 and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]imidazol-4-one
PubChem CID135155673
Molecular FormulaC32H26F2N4O2
Molecular Weight536.58 g/mol
Exact Mass536.20
IUPAC Name2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]imidazol-4-one
SMILESCC1c2ccccc2CN1C(=O)c1cccc(CN2C(=O)C(c3ccc(F)cc3)(c3ccc(F)cc3)N=C2N)c1
InChIInChI=1S/C32H26F2N4O2/c1-20-28-8-3-2-6-23(28)19-37(20)29(39)22-7-4-5-21(17-22)18-38-30(40)32(36-31(38)35,24-9-13-26(33)14-10-24)25-11-15-27(34)16-12-25/h2-17,20H,18-19H2,1H3,(H2,35,36)
InChIKeyOKWFPCLCEILYKD-UHFFFAOYSA-N
XLogP5.28
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]imidazol-4-one?
The IUPAC name of 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]imidazol-4-one (CID 135155673) is 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]imidazol-4-one.
What is the SMILES notation for 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]imidazol-4-one?
The canonical SMILES for 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]imidazol-4-one is CC1c2ccccc2CN1C(=O)c1cccc(CN2C(=O)C(c3ccc(F)cc3)(c3ccc(F)cc3)N=C2N)c1.
What is the InChIKey of 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]imidazol-4-one?
The InChIKey is OKWFPCLCEILYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N4O2/c1-20-28-8-3-2-6-23(28)19-37(20)29(39)22-7-4-5-21(17-22)18-38-30(40)32(36-31(38)35,24-9-13-26(33)14-10-24)25-11-15-27(34)16-12-25/h2-17,20H,18-19H2,1H3,(H2,35,36).
What are the key properties of 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]imidazol-4-one?
2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]imidazol-4-one has a molecular weight of 536.58 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,5-bis(4-fluorophenyl)-3-[[3-(1-methyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]imidazol-4-one is sourced from PubChem (CID 135155673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).