5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one

C36H35F2N3O3 — CID 142917645

IUPAC5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one
SMILESO=C1N(CC(O)CN2CCC3(CC2)OCC2C=CC=CC23)C(c2ccccc2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C36H35F2N3O3/c37-29-14-10-27(11-15-29)36(28-12-16-30(38)17-13-28)34(43)41(33(39-36)25-6-2-1-3-7-25)23-31(42)22-40-20-18-35(19-21-40)32-9-5-4-8-26(32)24-44-35/h1-17,26,31-32,42H,18-24H2
InChIKeyJFFKRRVBTSCELX-UHFFFAOYSA-N
MW595.69 g/mol
LogP5.08
Rot. Bonds7

About 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one

5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one (PubChem CID 142917645) has the molecular formula C36H35F2N3O3 and a molecular weight of 595.69 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one
PubChem CID142917645
Molecular FormulaC36H35F2N3O3
Molecular Weight595.69 g/mol
Exact Mass595.26
IUPAC Name5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one
SMILESO=C1N(CC(O)CN2CCC3(CC2)OCC2C=CC=CC23)C(c2ccccc2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C36H35F2N3O3/c37-29-14-10-27(11-15-29)36(28-12-16-30(38)17-13-28)34(43)41(33(39-36)25-6-2-1-3-7-25)23-31(42)22-40-20-18-35(19-21-40)32-9-5-4-8-26(32)24-44-35/h1-17,26,31-32,42H,18-24H2
InChIKeyJFFKRRVBTSCELX-UHFFFAOYSA-N
XLogP5.08
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one with MolForge

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Related Compounds

5,5-Bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-methylimidazol-4-one
CID 69909045
3-[2-Hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-2-phenyl-1,3-diazaspiro[4.4]non-1-en-4-one
CID 142917212
5,5-Bis(4-fluorophenyl)-3-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-2-phenylimidazol-4-one
CID 142917241
3-[3-[4-[3,5-Bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropyl]-5,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-4-one
CID 142917254
5,5-Bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-propan-2-ylimidazol-4-one
CID 142917256
5,5-Bis(4-fluorophenyl)-3-[3-[4-(2-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-methylimidazol-4-one
CID 142917280
5,5-Bis(4-fluorophenyl)-3-[2-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-2-propan-2-ylimidazol-4-one
CID 142917328
5,5-Bis(4-fluorophenyl)-3-[2-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-2-phenylimidazol-4-one
CID 142917356
5,5-Bis(4-fluorophenyl)-3-[3-[4-(2-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-propan-2-ylimidazol-4-one
CID 142917370
5,5-Bis(4-fluorophenyl)-3-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propyl]-2-methylimidazol-4-one
CID 142917373
5,5-Bis(4-fluorophenyl)-3-[3-[4-(3-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-propan-2-ylimidazol-4-one
CID 142917391
3-[3-[4-(3,4-Difluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917401

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one?
The IUPAC name of 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one (CID 142917645) is 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one.
What is the SMILES notation for 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one?
The canonical SMILES for 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one is O=C1N(CC(O)CN2CCC3(CC2)OCC2C=CC=CC23)C(c2ccccc2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one?
The InChIKey is JFFKRRVBTSCELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N3O3/c37-29-14-10-27(11-15-29)36(28-12-16-30(38)17-13-28)34(43)41(33(39-36)25-6-2-1-3-7-25)23-31(42)22-40-20-18-35(19-21-40)32-9-5-4-8-26(32)24-44-35/h1-17,26,31-32,42H,18-24H2.
What are the key properties of 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one?
5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one has a molecular weight of 595.69 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-phenylimidazol-4-one is sourced from PubChem (CID 142917645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).