3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one

C32H33F2N3O3 — CID 142917495

About 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one

3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 142917495) has the molecular formula C32H33F2N3O3 and a molecular weight of 545.63 g/mol. Its IUPAC name is 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.

Molecular Properties

• Compound Name: 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
• PubChem CID: 142917495
• Molecular Formula: C32H33F2N3O3
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.25
• IUPAC Name: 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
• SMILES: CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCC(c2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C32H33F2N3O3/c1-22-35-32(25-4-8-27(33)9-5-25,26-6-10-28(34)11-7-26)31(38)37(22)16-2-15-36-17-13-23(14-18-36)24-3-12-29-30(21-24)40-20-19-39-29/h3-12,21,23H,2,13-20H2,1H3
• InChIKey: ZXWFJDZXRKIIRS-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 54.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?

The IUPAC name of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (CID 142917495) is 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.

What is the SMILES notation for 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?

The canonical SMILES for 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCC(c2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?

The InChIKey is ZXWFJDZXRKIIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O3/c1-22-35-32(25-4-8-27(33)9-5-25,26-6-10-28(34)11-7-26)31(38)37(22)16-2-15-36-17-13-23(14-18-36)24-3-12-29-30(21-24)40-20-19-39-29/h3-12,21,23H,2,13-20H2,1H3.

What are the key properties of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?

3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one has a molecular weight of 545.63 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 142917495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).