3-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one

C31H30F3N3O2 — CID 10459749

IUPAC3-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CC2Cc3cc(F)ccc3O2)CC1
InChIInChI=1S/C31H30F3N3O2/c1-20-35-31(23-2-6-25(32)7-3-23,24-4-8-26(33)9-5-24)30(38)37(20)18-21-12-14-36(15-13-21)19-28-17-22-16-27(34)10-11-29(22)39-28/h2-11,16,21,28H,12-15,17-19H2,1H3
InChIKeyPYQHDWVNPIRRHU-UHFFFAOYSA-N
MW533.59 g/mol
LogP5.32
Rot. Bonds6

About 3-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one

3-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 10459749) has the molecular formula C31H30F3N3O2 and a molecular weight of 533.59 g/mol. Its IUPAC name is 3-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name3-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
PubChem CID10459749
Molecular FormulaC31H30F3N3O2
Molecular Weight533.59 g/mol
Exact Mass533.23
IUPAC Name3-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CC2Cc3cc(F)ccc3O2)CC1
InChIInChI=1S/C31H30F3N3O2/c1-20-35-31(23-2-6-25(32)7-3-23,24-4-8-26(33)9-5-24)30(38)37(20)18-21-12-14-36(15-13-21)19-28-17-22-16-27(34)10-11-29(22)39-28/h2-11,16,21,28H,12-15,17-19H2,1H3
InChIKeyPYQHDWVNPIRRHU-UHFFFAOYSA-N
XLogP5.32
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-3-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one
CID 57843720
CID 87789588
CID 87789588
5,5-bis(4-fluorophenyl)-2-methyl-3-(3-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylpropyl)imidazol-4-one
CID 142917240
5,5-bis(4-fluorophenyl)-2-phenyl-3-(3-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylpropyl)imidazol-4-one
CID 142917274
5,5-Bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenoxypiperidin-1-yl)propyl]imidazol-4-one
CID 142917376
5,5-Bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
CID 142917412
3-[1-[(5-Fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]-2-methyl-5,5-diphenylimidazol-4-one
CID 142917424
5,5-bis(4-fluorophenyl)-2-methylimino-3-(3-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylpropyl)imidazolidin-4-one
CID 142917511
5,5-Bis(4-fluorophenyl)-3-[2-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-propan-2-ylimidazol-4-one
CID 142917514
2-ethyl-5,5-bis(4-fluorophenyl)-3-(3-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylpropyl)imidazol-4-one
CID 142917615
5,5-Bis(4-fluorophenyl)-3-[2-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]-2-propan-2-ylimidazol-4-one
CID 142917624
5,5-Bis(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one
CID 142917662

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The IUPAC name of 3-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (CID 10459749) is 3-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.
What is the SMILES notation for 3-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The canonical SMILES for 3-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CC2Cc3cc(F)ccc3O2)CC1.
What is the InChIKey of 3-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The InChIKey is PYQHDWVNPIRRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O2/c1-20-35-31(23-2-6-25(32)7-3-23,24-4-8-26(33)9-5-24)30(38)37(20)18-21-12-14-36(15-13-21)19-28-17-22-16-27(34)10-11-29(22)39-28/h2-11,16,21,28H,12-15,17-19H2,1H3.
What are the key properties of 3-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
3-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one has a molecular weight of 533.59 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 10459749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).