5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one

C31H25F4N3O3 — CID 25224796

About 5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one

5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one (PubChem CID 25224796) has the molecular formula C31H25F4N3O3 and a molecular weight of 563.55 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one
• PubChem CID: 25224796
• Molecular Formula: C31H25F4N3O3
• Molecular Weight: 563.55 g/mol
• Exact Mass: 563.18
• IUPAC Name: 5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one
• SMILES: COc1cc(C(O)c2cc(-c3ccc(F)cc3)cn(C(C)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C31H25F4N3O3/c1-17-14-37(16-36-17)27-9-6-20(13-28(27)41-3)30(39)24-10-22(19-4-7-23(32)8-5-19)15-38(31(24)40)18(2)21-11-25(33)29(35)26(34)12-21/h4-16,18,30,39H,1-3H3
• InChIKey: ZCSDFWJSJQVCFU-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 69.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.55
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one?

The IUPAC name of 5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one (CID 25224796) is 5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one.

What is the SMILES notation for 5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one?

The canonical SMILES for 5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one is COc1cc(C(O)c2cc(-c3ccc(F)cc3)cn(C(C)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one?

The InChIKey is ZCSDFWJSJQVCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F4N3O3/c1-17-14-37(16-36-17)27-9-6-20(13-28(27)41-3)30(39)24-10-22(19-4-7-23(32)8-5-19)15-38(31(24)40)18(2)21-11-25(33)29(35)26(34)12-21/h4-16,18,30,39H,1-3H3.

What are the key properties of 5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one?

5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one has a molecular weight of 563.55 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one is sourced from PubChem (CID 25224796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).