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

C31H34F2N4O — CID 142917612

IUPAC2-ethyl-5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]imidazol-4-one
SMILESCCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C31H34F2N4O/c1-3-29-34-31(24-7-11-26(32)12-8-24,25-9-13-27(33)14-10-25)30(38)37(29)18-4-17-35-19-21-36(22-20-35)28-15-5-23(2)6-16-28/h5-16H,3-4,17-22H2,1-2H3
InChIKeyHMHFLGCXJWRLNL-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.38
Rot. Bonds8

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

2-ethyl-5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]imidazol-4-one (PubChem CID 142917612) has the molecular formula C31H34F2N4O and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-ethyl-5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]imidazol-4-one.

Molecular Properties

Compound Name2-ethyl-5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]imidazol-4-one
PubChem CID142917612
Molecular FormulaC31H34F2N4O
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Name2-ethyl-5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]imidazol-4-one
SMILESCCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C31H34F2N4O/c1-3-29-34-31(24-7-11-26(32)12-8-24,25-9-13-27(33)14-10-25)30(38)37(29)18-4-17-35-19-21-36(22-20-35)28-15-5-23(2)6-16-28/h5-16H,3-4,17-22H2,1-2H3
InChIKeyHMHFLGCXJWRLNL-UHFFFAOYSA-N
XLogP5.38
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]imidazol-4-one?
The IUPAC name of 2-ethyl-5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]imidazol-4-one (CID 142917612) is 2-ethyl-5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]imidazol-4-one.
What is the SMILES notation for 2-ethyl-5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]imidazol-4-one?
The canonical SMILES for 2-ethyl-5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]imidazol-4-one is CCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCN(c2ccc(C)cc2)CC1.
What is the InChIKey of 2-ethyl-5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]imidazol-4-one?
The InChIKey is HMHFLGCXJWRLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O/c1-3-29-34-31(24-7-11-26(32)12-8-24,25-9-13-27(33)14-10-25)30(38)37(29)18-4-17-35-19-21-36(22-20-35)28-15-5-23(2)6-16-28/h5-16H,3-4,17-22H2,1-2H3.
What are the key properties of 2-ethyl-5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]imidazol-4-one?
2-ethyl-5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]imidazol-4-one has a molecular weight of 516.64 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]imidazol-4-one is sourced from PubChem (CID 142917612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).