5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one

C29H29F3N4O — CID 142917552

IUPAC5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H29F3N4O/c1-21-33-29(22-3-7-24(30)8-4-22,23-5-9-25(31)10-6-23)28(37)36(21)16-2-15-34-17-19-35(20-18-34)27-13-11-26(32)12-14-27/h3-14H,2,15-20H2,1H3
InChIKeyJEJFHQQFMIFZSV-UHFFFAOYSA-N
MW506.57 g/mol
LogP4.82
Rot. Bonds7

About 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one

5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one (PubChem CID 142917552) has the molecular formula C29H29F3N4O and a molecular weight of 506.57 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one
PubChem CID142917552
Molecular FormulaC29H29F3N4O
Molecular Weight506.57 g/mol
Exact Mass506.23
IUPAC Name5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H29F3N4O/c1-21-33-29(22-3-7-24(30)8-4-22,23-5-9-25(31)10-6-23)28(37)36(21)16-2-15-34-17-19-35(20-18-34)27-13-11-26(32)12-14-27/h3-14H,2,15-20H2,1H3
InChIKeyJEJFHQQFMIFZSV-UHFFFAOYSA-N
XLogP4.82
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.82
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)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one?
The IUPAC name of 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one (CID 142917552) is 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one.
What is the SMILES notation for 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one?
The canonical SMILES for 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one?
The InChIKey is JEJFHQQFMIFZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O/c1-21-33-29(22-3-7-24(30)8-4-22,23-5-9-25(31)10-6-23)28(37)36(21)16-2-15-34-17-19-35(20-18-34)27-13-11-26(32)12-14-27/h3-14H,2,15-20H2,1H3.
What are the key properties of 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one?
5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one has a molecular weight of 506.57 g/mol, XLogP of 4.82, 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)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methylimidazol-4-one is sourced from PubChem (CID 142917552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).