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

C30H29F4N3O2 — CID 142917401

IUPAC3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC(O)CN1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C30H29F4N3O2/c1-19-35-30(22-3-7-24(31)8-4-22,23-5-9-25(32)10-6-23)29(39)37(19)18-26(38)17-36-14-12-20(13-15-36)21-2-11-27(33)28(34)16-21/h2-11,16,20,26,38H,12-15,17-18H2,1H3
InChIKeyBILAGFKTVKZYNV-UHFFFAOYSA-N
MW539.57 g/mol
LogP4.99
Rot. Bonds7

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

3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 142917401) has the molecular formula C30H29F4N3O2 and a molecular weight of 539.57 g/mol. Its IUPAC name is 3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
PubChem CID142917401
Molecular FormulaC30H29F4N3O2
Molecular Weight539.57 g/mol
Exact Mass539.22
IUPAC Name3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC(O)CN1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C30H29F4N3O2/c1-19-35-30(22-3-7-24(31)8-4-22,23-5-9-25(32)10-6-23)29(39)37(19)18-26(38)17-36-14-12-20(13-15-36)21-2-11-27(33)28(34)16-21/h2-11,16,20,26,38H,12-15,17-18H2,1H3
InChIKeyBILAGFKTVKZYNV-UHFFFAOYSA-N
XLogP4.99
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)azetidin-3-yl]methyl]imidazol-4-one
CID 9985540
3-[[1-[3-(4-Tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 10053788
5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]imidazol-4-one
CID 10054089
5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one
CID 10054334
5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one
CID 10054547
5,5-Bis(4-fluorophenyl)-2-methyl-3-[3-[3-(morpholine-4-carbonyl)-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
CID 10055217
3-[(1-Benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 10072908
Tert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 10074015
3-[1-[2-(4-Fluorophenyl)ethyl]piperidin-4-yl]-2-methyl-5,5-diphenylimidazol-4-one
CID 10257420
5,5-Bis(4-fluorophenyl)-2-methyl-3-(piperidin-4-ylmethyl)imidazol-4-one
CID 10387394
5,5-Bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-methylimidazol-4-one
CID 69909045
1-[3-[4,4-Bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidine-4-carboxylic acid
CID 69938401

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The IUPAC name of 3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (CID 142917401) is 3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.
What is the SMILES notation for 3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The canonical SMILES for 3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC(O)CN1CCC(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The InChIKey is BILAGFKTVKZYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N3O2/c1-19-35-30(22-3-7-24(31)8-4-22,23-5-9-25(32)10-6-23)29(39)37(19)18-26(38)17-36-14-12-20(13-15-36)21-2-11-27(33)28(34)16-21/h2-11,16,20,26,38H,12-15,17-18H2,1H3.
What are the key properties of 3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one has a molecular weight of 539.57 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 142917401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).