5,5-bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one

C30H32F2N4O — CID 142917559

IUPAC5,5-bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCC(C)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C30H32F2N4O/c1-22(34-18-20-35(21-19-34)28-6-4-3-5-7-28)16-17-36-23(2)33-30(29(36)37,24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3-15,22H,16-21H2,1-2H3
InChIKeyQDRWPKCDBZRJFO-UHFFFAOYSA-N
MW502.61 g/mol
LogP5.07
Rot. Bonds7

About 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one

5,5-bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one (PubChem CID 142917559) has the molecular formula C30H32F2N4O and a molecular weight of 502.61 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one
PubChem CID142917559
Molecular FormulaC30H32F2N4O
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name5,5-bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCC(C)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C30H32F2N4O/c1-22(34-18-20-35(21-19-34)28-6-4-3-5-7-28)16-17-36-23(2)33-30(29(36)37,24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3-15,22H,16-21H2,1-2H3
InChIKeyQDRWPKCDBZRJFO-UHFFFAOYSA-N
XLogP5.07
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one?
The IUPAC name of 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one (CID 142917559) is 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one.
What is the SMILES notation for 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one?
The canonical SMILES for 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCC(C)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one?
The InChIKey is QDRWPKCDBZRJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O/c1-22(34-18-20-35(21-19-34)28-6-4-3-5-7-28)16-17-36-23(2)33-30(29(36)37,24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3-15,22H,16-21H2,1-2H3.
What are the key properties of 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one?
5,5-bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one has a molecular weight of 502.61 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)butyl]imidazol-4-one is sourced from PubChem (CID 142917559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).