2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione

C22H12Cl2F4N4O4 — CID 164562286

About 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 164562286) has the molecular formula C22H12Cl2F4N4O4 and a molecular weight of 543.26 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
• PubChem CID: 164562286
• Molecular Formula: C22H12Cl2F4N4O4
• Molecular Weight: 543.26 g/mol
• Exact Mass: 542.02
• IUPAC Name: 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
• SMILES: O=c1[nH]c(=O)n(-c2cc(Cl)c(Oc3ccc(=O)n(-c4cccc(C(F)(F)F)c4)c3)c(Cl)c2)nc1CF
• InChI: InChI=1S/C22H12Cl2F4N4O4/c23-15-7-13(32-21(35)29-20(34)17(9-25)30-32)8-16(24)19(15)36-14-4-5-18(33)31(10-14)12-3-1-2-11(6-12)22(26,27)28/h1-8,10H,9H2,(H,29,34,35)
• InChIKey: CJADNHDUKWMGNP-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.26
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?

The IUPAC name of 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione (CID 164562286) is 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione.

What is the SMILES notation for 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?

The canonical SMILES for 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n(-c2cc(Cl)c(Oc3ccc(=O)n(-c4cccc(C(F)(F)F)c4)c3)c(Cl)c2)nc1CF.

What is the InChIKey of 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?

The InChIKey is CJADNHDUKWMGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2F4N4O4/c23-15-7-13(32-21(35)29-20(34)17(9-25)30-32)8-16(24)19(15)36-14-4-5-18(33)31(10-14)12-3-1-2-11(6-12)22(26,27)28/h1-8,10H,9H2,(H,29,34,35).

What are the key properties of 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?

2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 543.26 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 164562286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).