5,5-bis(4-fluorophenyl)-3-[[1-[(6-methoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one

C33H33F2N3O4 — CID 10076809

About 5,5-bis(4-fluorophenyl)-3-[[1-[(6-methoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one

5,5-bis(4-fluorophenyl)-3-[[1-[(6-methoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one (PubChem CID 10076809) has the molecular formula C33H33F2N3O4 and a molecular weight of 573.64 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-3-[[1-[(6-methoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one.

Molecular Properties

• Compound Name: 5,5-bis(4-fluorophenyl)-3-[[1-[(6-methoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one
• PubChem CID: 10076809
• Molecular Formula: C33H33F2N3O4
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.24
• IUPAC Name: 5,5-bis(4-fluorophenyl)-3-[[1-[(6-methoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one
• SMILES: COc1ccc2c(c1)C(=O)C(CN1CCC(CN3C(=O)C(c4ccc(F)cc4)(c4ccc(F)cc4)N=C3C)CC1)CO2
• InChI: InChI=1S/C33H33F2N3O4/c1-21-36-33(24-3-7-26(34)8-4-24,25-5-9-27(35)10-6-25)32(40)38(21)18-22-13-15-37(16-14-22)19-23-20-42-30-12-11-28(41-2)17-29(30)31(23)39/h3-12,17,22-23H,13-16,18-20H2,1-2H3
• InChIKey: DGLMOPWNUUNVMF-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-3-[[1-[(6-methoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one?

The IUPAC name of 5,5-bis(4-fluorophenyl)-3-[[1-[(6-methoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one (CID 10076809) is 5,5-bis(4-fluorophenyl)-3-[[1-[(6-methoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one.

What is the SMILES notation for 5,5-bis(4-fluorophenyl)-3-[[1-[(6-methoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one?

The canonical SMILES for 5,5-bis(4-fluorophenyl)-3-[[1-[(6-methoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one is COc1ccc2c(c1)C(=O)C(CN1CCC(CN3C(=O)C(c4ccc(F)cc4)(c4ccc(F)cc4)N=C3C)CC1)CO2.

What is the InChIKey of 5,5-bis(4-fluorophenyl)-3-[[1-[(6-methoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one?

The InChIKey is DGLMOPWNUUNVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N3O4/c1-21-36-33(24-3-7-26(34)8-4-24,25-5-9-27(35)10-6-25)32(40)38(21)18-22-13-15-37(16-14-22)19-23-20-42-30-12-11-28(41-2)17-29(30)31(23)39/h3-12,17,22-23H,13-16,18-20H2,1-2H3.

What are the key properties of 5,5-bis(4-fluorophenyl)-3-[[1-[(6-methoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one?

5,5-bis(4-fluorophenyl)-3-[[1-[(6-methoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one has a molecular weight of 573.64 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-bis(4-fluorophenyl)-3-[[1-[(6-methoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one is sourced from PubChem (CID 10076809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).