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

C33H30F3N3O2S — CID 142917620

IUPAC5,5-bis(4-fluorophenyl)-3-[3-[4-(2-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-thiophen-2-ylimidazol-4-one
SMILESO=C1N(CC(O)CN2CCC(c3ccccc3F)CC2)C(c2cccs2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C33H30F3N3O2S/c34-25-11-7-23(8-12-25)33(24-9-13-26(35)14-10-24)32(41)39(31(37-33)30-6-3-19-42-30)21-27(40)20-38-17-15-22(16-18-38)28-4-1-2-5-29(28)36/h1-14,19,22,27,40H,15-18,20-21H2
InChIKeyGKQFZBMGYLRKRD-UHFFFAOYSA-N
MW589.68 g/mol
LogP5.94
Rot. Bonds8

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

5,5-bis(4-fluorophenyl)-3-[3-[4-(2-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-thiophen-2-ylimidazol-4-one (PubChem CID 142917620) has the molecular formula C33H30F3N3O2S and a molecular weight of 589.68 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-3-[3-[4-(2-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-thiophen-2-ylimidazol-4-one.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-3-[3-[4-(2-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-thiophen-2-ylimidazol-4-one
PubChem CID142917620
Molecular FormulaC33H30F3N3O2S
Molecular Weight589.68 g/mol
Exact Mass589.20
IUPAC Name5,5-bis(4-fluorophenyl)-3-[3-[4-(2-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-thiophen-2-ylimidazol-4-one
SMILESO=C1N(CC(O)CN2CCC(c3ccccc3F)CC2)C(c2cccs2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C33H30F3N3O2S/c34-25-11-7-23(8-12-25)33(24-9-13-26(35)14-10-24)32(41)39(31(37-33)30-6-3-19-42-30)21-27(40)20-38-17-15-22(16-18-38)28-4-1-2-5-29(28)36/h1-14,19,22,27,40H,15-18,20-21H2
InChIKeyGKQFZBMGYLRKRD-UHFFFAOYSA-N
XLogP5.94
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.68
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-3-[3-[4-(2-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-thiophen-2-ylimidazol-4-one?
The IUPAC name of 5,5-bis(4-fluorophenyl)-3-[3-[4-(2-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-thiophen-2-ylimidazol-4-one (CID 142917620) is 5,5-bis(4-fluorophenyl)-3-[3-[4-(2-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-thiophen-2-ylimidazol-4-one.
What is the SMILES notation for 5,5-bis(4-fluorophenyl)-3-[3-[4-(2-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-thiophen-2-ylimidazol-4-one?
The canonical SMILES for 5,5-bis(4-fluorophenyl)-3-[3-[4-(2-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-thiophen-2-ylimidazol-4-one is O=C1N(CC(O)CN2CCC(c3ccccc3F)CC2)C(c2cccs2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 5,5-bis(4-fluorophenyl)-3-[3-[4-(2-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-thiophen-2-ylimidazol-4-one?
The InChIKey is GKQFZBMGYLRKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O2S/c34-25-11-7-23(8-12-25)33(24-9-13-26(35)14-10-24)32(41)39(31(37-33)30-6-3-19-42-30)21-27(40)20-38-17-15-22(16-18-38)28-4-1-2-5-29(28)36/h1-14,19,22,27,40H,15-18,20-21H2.
What are the key properties of 5,5-bis(4-fluorophenyl)-3-[3-[4-(2-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-thiophen-2-ylimidazol-4-one?
5,5-bis(4-fluorophenyl)-3-[3-[4-(2-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-thiophen-2-ylimidazol-4-one has a molecular weight of 589.68 g/mol, XLogP of 5.94, 8 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-[3-[4-(2-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-thiophen-2-ylimidazol-4-one is sourced from PubChem (CID 142917620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).