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

C31H33F2N3O2 — CID 142917412

IUPAC5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
SMILESCOc1ccc(C2CCN(CCCN3C(=O)C(c4ccc(F)cc4)(c4ccc(F)cc4)N=C3C)CC2)cc1
InChIInChI=1S/C31H33F2N3O2/c1-22-34-31(25-6-10-27(32)11-7-25,26-8-12-28(33)13-9-26)30(37)36(22)19-3-18-35-20-16-24(17-21-35)23-4-14-29(38-2)15-5-23/h4-15,24H,3,16-21H2,1-2H3
InChIKeyWHMBZYOTVAQTAC-UHFFFAOYSA-N
MW517.62 g/mol
LogP5.75
Rot. Bonds8

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

5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one (PubChem CID 142917412) has the molecular formula C31H33F2N3O2 and a molecular weight of 517.62 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
PubChem CID142917412
Molecular FormulaC31H33F2N3O2
Molecular Weight517.62 g/mol
Exact Mass517.25
IUPAC Name5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
SMILESCOc1ccc(C2CCN(CCCN3C(=O)C(c4ccc(F)cc4)(c4ccc(F)cc4)N=C3C)CC2)cc1
InChIInChI=1S/C31H33F2N3O2/c1-22-34-31(25-6-10-27(32)11-7-25,26-8-12-28(33)13-9-26)30(37)36(22)19-3-18-35-20-16-24(17-21-35)23-4-14-29(38-2)15-5-23/h4-15,24H,3,16-21H2,1-2H3
InChIKeyWHMBZYOTVAQTAC-UHFFFAOYSA-N
XLogP5.75
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Cyclohexyl-2-imino-5,5-bis(4-methoxyphenyl)-imidazolidin-4-one
CID 73671287
2-Imino-5,5-bis(4-methoxyphenyl)-3-(piperidin-4-yl)imidazolidin-4-one
CID 76310282
2-Amino-3-(cyclohexylmethyl)-5,5-bis(4-methoxyphenyl)imidazol-4-one
CID 76310283
2-Amino-5,5-bis(4-methoxyphenyl)-3-(oxan-4-ylmethyl)imidazol-4-one
CID 76310284
2-Amino-3-cyclohexyl-5-(4-methoxyphenyl)-5-phenylimidazol-4-one
CID 76313970
2-Amino-3-benzyl-5,5-bis(4-methoxyphenyl)imidazol-4-one
CID 76324855
Tert-butyl 4-[2-amino-4,4-bis(4-methoxyphenyl)-5-oxoimidazol-1-yl]piperidine-1-carboxylate
CID 76332089
2-Amino-3-cyclohexyl-5,5-bis[4-(trifluoromethoxy)phenyl]imidazol-4-one
CID 76332090
2-Amino-3-cyclohexyl-5-(4-methoxyphenyl)-5-(3-phenylphenyl)imidazol-4-one
CID 76335705
2-Amino-5,5-bis(4-methoxyphenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-one
CID 76335709
N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-2-(4-methoxyphenyl)acetamide
CID 23724075
2-Amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid
CID 44530117

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one?
The IUPAC name of 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one (CID 142917412) is 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one.
What is the SMILES notation for 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one?
The canonical SMILES for 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one is COc1ccc(C2CCN(CCCN3C(=O)C(c4ccc(F)cc4)(c4ccc(F)cc4)N=C3C)CC2)cc1.
What is the InChIKey of 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one?
The InChIKey is WHMBZYOTVAQTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O2/c1-22-34-31(25-6-10-27(32)11-7-25,26-8-12-28(33)13-9-26)30(37)36(22)19-3-18-35-20-16-24(17-21-35)23-4-14-29(38-2)15-5-23/h4-15,24H,3,16-21H2,1-2H3.
What are the key properties of 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one?
5,5-bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one has a molecular weight of 517.62 g/mol, XLogP of 5.75, 8 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-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one is sourced from PubChem (CID 142917412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).