1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone

C28H25F2N3O3 — CID 69496500

About 1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone

1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone (PubChem CID 69496500) has the molecular formula C28H25F2N3O3 and a molecular weight of 489.52 g/mol. Its IUPAC name is 1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone
• PubChem CID: 69496500
• Molecular Formula: C28H25F2N3O3
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.19
• IUPAC Name: 1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone
• SMILES: CC(=O)c1ccc(N(C)C)cc1Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F
• InChI: InChI=1S/C28H25F2N3O3/c1-17(34)23-11-10-21(33(2)3)14-26(23)36-28-25(30)15-24(29)27(32-28)35-22-9-5-8-20(13-22)19-7-4-6-18(12-19)16-31/h4-15H,16,31H2,1-3H3
• InChIKey: SDQGPYOVOGDLJK-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 77.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone?

The IUPAC name of 1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone (CID 69496500) is 1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone.

What is the SMILES notation for 1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone?

The canonical SMILES for 1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone is CC(=O)c1ccc(N(C)C)cc1Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F.

What is the InChIKey of 1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone?

The InChIKey is SDQGPYOVOGDLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O3/c1-17(34)23-11-10-21(33(2)3)14-26(23)36-28-25(30)15-24(29)27(32-28)35-22-9-5-8-20(13-22)19-7-4-6-18(12-19)16-31/h4-15H,16,31H2,1-3H3.

What are the key properties of 1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone?

1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone has a molecular weight of 489.52 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone is sourced from PubChem (CID 69496500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).