[5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]pyrazin-2-yl] methyl carbonate

C22H18Cl2F3N3O6 — CID 90214807

About [5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]pyrazin-2-yl] methyl carbonate

[5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]pyrazin-2-yl] methyl carbonate (PubChem CID 90214807) has the molecular formula C22H18Cl2F3N3O6 and a molecular weight of 548.30 g/mol. Its IUPAC name is [5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]pyrazin-2-yl] methyl carbonate.

Molecular Properties

• Compound Name: [5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]pyrazin-2-yl] methyl carbonate
• PubChem CID: 90214807
• Molecular Formula: C22H18Cl2F3N3O6
• Molecular Weight: 548.30 g/mol
• Exact Mass: 547.05
• IUPAC Name: [5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]pyrazin-2-yl] methyl carbonate
• SMILES: COC(=O)Oc1cnc(Oc2ccc(C(C)C(O)(c3ccc(=O)n(C)c3)C(F)(F)F)c(Cl)c2Cl)cn1
• InChI: InChI=1S/C22H18Cl2F3N3O6/c1-11(21(33,22(25,26)27)12-4-7-17(31)30(2)10-12)13-5-6-14(19(24)18(13)23)35-15-8-29-16(9-28-15)36-20(32)34-3/h4-11,33H,1-3H3
• InChIKey: BKVUKZCWRDOUBX-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 112.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.30
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]pyrazin-2-yl] methyl carbonate?

The IUPAC name of [5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]pyrazin-2-yl] methyl carbonate (CID 90214807) is [5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]pyrazin-2-yl] methyl carbonate.

What is the SMILES notation for [5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]pyrazin-2-yl] methyl carbonate?

The canonical SMILES for [5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]pyrazin-2-yl] methyl carbonate is COC(=O)Oc1cnc(Oc2ccc(C(C)C(O)(c3ccc(=O)n(C)c3)C(F)(F)F)c(Cl)c2Cl)cn1.

What is the InChIKey of [5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]pyrazin-2-yl] methyl carbonate?

The InChIKey is BKVUKZCWRDOUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O6/c1-11(21(33,22(25,26)27)12-4-7-17(31)30(2)10-12)13-5-6-14(19(24)18(13)23)35-15-8-29-16(9-28-15)36-20(32)34-3/h4-11,33H,1-3H3.

What are the key properties of [5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]pyrazin-2-yl] methyl carbonate?

[5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]pyrazin-2-yl] methyl carbonate has a molecular weight of 548.30 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]pyrazin-2-yl] methyl carbonate is sourced from PubChem (CID 90214807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).