5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-4-[4-(pyrrolidine-1-carbonyl)cyclohexyl]oxypyridin-2-one

C34H41FN2O5 — CID 153294784

About 5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-4-[4-(pyrrolidine-1-carbonyl)cyclohexyl]oxypyridin-2-one

5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-4-[4-(pyrrolidine-1-carbonyl)cyclohexyl]oxypyridin-2-one (PubChem CID 153294784) has the molecular formula C34H41FN2O5 and a molecular weight of 576.71 g/mol. Its IUPAC name is 5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-4-[4-(pyrrolidine-1-carbonyl)cyclohexyl]oxypyridin-2-one.

Molecular Properties

• Compound Name: 5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-4-[4-(pyrrolidine-1-carbonyl)cyclohexyl]oxypyridin-2-one
• PubChem CID: 153294784
• Molecular Formula: C34H41FN2O5
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.30
• IUPAC Name: 5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-4-[4-(pyrrolidine-1-carbonyl)cyclohexyl]oxypyridin-2-one
• SMILES: Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1OC1CCC(C(=O)N2CCCC2)CC1
• InChI: InChI=1S/C34H41FN2O5/c1-21-16-25(35)17-22(2)32(21)42-29-13-10-24(34(3,4)40)18-27(29)28-20-36(5)31(38)19-30(28)41-26-11-8-23(9-12-26)33(39)37-14-6-7-15-37/h10,13,16-20,23,26,40H,6-9,11-12,14-15H2,1-5H3
• InChIKey: JVRXRDOQACYRQM-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-4-[4-(pyrrolidine-1-carbonyl)cyclohexyl]oxypyridin-2-one?

The IUPAC name of 5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-4-[4-(pyrrolidine-1-carbonyl)cyclohexyl]oxypyridin-2-one (CID 153294784) is 5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-4-[4-(pyrrolidine-1-carbonyl)cyclohexyl]oxypyridin-2-one.

What is the SMILES notation for 5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-4-[4-(pyrrolidine-1-carbonyl)cyclohexyl]oxypyridin-2-one?

The canonical SMILES for 5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-4-[4-(pyrrolidine-1-carbonyl)cyclohexyl]oxypyridin-2-one is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1OC1CCC(C(=O)N2CCCC2)CC1.

What is the InChIKey of 5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-4-[4-(pyrrolidine-1-carbonyl)cyclohexyl]oxypyridin-2-one?

The InChIKey is JVRXRDOQACYRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN2O5/c1-21-16-25(35)17-22(2)32(21)42-29-13-10-24(34(3,4)40)18-27(29)28-20-36(5)31(38)19-30(28)41-26-11-8-23(9-12-26)33(39)37-14-6-7-15-37/h10,13,16-20,23,26,40H,6-9,11-12,14-15H2,1-5H3.

What are the key properties of 5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-4-[4-(pyrrolidine-1-carbonyl)cyclohexyl]oxypyridin-2-one?

5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-4-[4-(pyrrolidine-1-carbonyl)cyclohexyl]oxypyridin-2-one has a molecular weight of 576.71 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-4-[4-(pyrrolidine-1-carbonyl)cyclohexyl]oxypyridin-2-one is sourced from PubChem (CID 153294784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).