5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one

C28H36FN3O — CID 142917258

IUPAC5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one
SMILESCCC1(c2ccc(F)cc2)N=C(C)N(CC2CCN(CCCCc3ccccc3)CC2)C1=O
InChIInChI=1S/C28H36FN3O/c1-3-28(25-12-14-26(29)15-13-25)27(33)32(22(2)30-28)21-24-16-19-31(20-17-24)18-8-7-11-23-9-5-4-6-10-23/h4-6,9-10,12-15,24H,3,7-8,11,16-21H2,1-2H3
InChIKeyKTECNUDREZVKKW-UHFFFAOYSA-N
MW449.61 g/mol
LogP5.43
Rot. Bonds9

About 5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one

5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one (PubChem CID 142917258) has the molecular formula C28H36FN3O and a molecular weight of 449.61 g/mol. Its IUPAC name is 5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one.

Molecular Properties

Compound Name5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one
PubChem CID142917258
Molecular FormulaC28H36FN3O
Molecular Weight449.61 g/mol
Exact Mass449.28
IUPAC Name5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one
SMILESCCC1(c2ccc(F)cc2)N=C(C)N(CC2CCN(CCCCc3ccccc3)CC2)C1=O
InChIInChI=1S/C28H36FN3O/c1-3-28(25-12-14-26(29)15-13-25)27(33)32(22(2)30-28)21-24-16-19-31(20-17-24)18-8-7-11-23-9-5-4-6-10-23/h4-6,9-10,12-15,24H,3,7-8,11,16-21H2,1-2H3
InChIKeyKTECNUDREZVKKW-UHFFFAOYSA-N
XLogP5.43
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid
CID 10054333
(5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
CID 142917746
3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917311
5-(4-fluorophenyl)-2-methyl-5-propyl-3-[3-(4-pyridin-3-ylpiperidin-1-yl)propyl]imidazol-4-one
CID 142917575
5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
CID 142917397
[1-(4-phenylbutyl)piperidin-4-yl]methanamine
CID 69419059
N-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]ethanamine
CID 114333870
4-methyl-1-(4-phenylbutyl)piperidine
CID 118534913
3-(cyclohexylmethyl)-8-(3-phenylpropyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109454
4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride
CID 70096793
4-[2-(4-fluorophenyl)sulfanylethyl]-1-(3-phenylpropyl)piperidine
CID 142912990
4-fluoro-N-[1-(3-phenylpropyl)piperidin-4-yl]benzamide
CID 34799426

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one?
The IUPAC name of 5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one (CID 142917258) is 5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one.
What is the SMILES notation for 5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one?
The canonical SMILES for 5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one is CCC1(c2ccc(F)cc2)N=C(C)N(CC2CCN(CCCCc3ccccc3)CC2)C1=O.
What is the InChIKey of 5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one?
The InChIKey is KTECNUDREZVKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O/c1-3-28(25-12-14-26(29)15-13-25)27(33)32(22(2)30-28)21-24-16-19-31(20-17-24)18-8-7-11-23-9-5-4-6-10-23/h4-6,9-10,12-15,24H,3,7-8,11,16-21H2,1-2H3.
What are the key properties of 5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one?
5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one has a molecular weight of 449.61 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one is sourced from PubChem (CID 142917258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).