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

C23H17Cl2FN4O4 — CID 164562280

IUPAC2-[3,5-dichloro-4-[[1-(3,5-dimethylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCc1cc(C)cc(-n2cc(Oc3c(Cl)cc(-n4nc(CF)c(=O)[nH]c4=O)cc3Cl)ccc2=O)c1
InChIInChI=1S/C23H17Cl2FN4O4/c1-12-5-13(2)7-14(6-12)29-11-16(3-4-20(29)31)34-21-17(24)8-15(9-18(21)25)30-23(33)27-22(32)19(10-26)28-30/h3-9,11H,10H2,1-2H3,(H,27,32,33)
InChIKeyWYEDNWDAEOEVBH-UHFFFAOYSA-N
MW503.32 g/mol
LogP4.26
Rot. Bonds5

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

2-[3,5-dichloro-4-[[1-(3,5-dimethylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 164562280) has the molecular formula C23H17Cl2FN4O4 and a molecular weight of 503.32 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1-(3,5-dimethylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[1-(3,5-dimethylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
PubChem CID164562280
Molecular FormulaC23H17Cl2FN4O4
Molecular Weight503.32 g/mol
Exact Mass502.06
IUPAC Name2-[3,5-dichloro-4-[[1-(3,5-dimethylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCc1cc(C)cc(-n2cc(Oc3c(Cl)cc(-n4nc(CF)c(=O)[nH]c4=O)cc3Cl)ccc2=O)c1
InChIInChI=1S/C23H17Cl2FN4O4/c1-12-5-13(2)7-14(6-12)29-11-16(3-4-20(29)31)34-21-17(24)8-15(9-18(21)25)30-23(33)27-22(32)19(10-26)28-30/h3-9,11H,10H2,1-2H3,(H,27,32,33)
InChIKeyWYEDNWDAEOEVBH-UHFFFAOYSA-N
XLogP4.26
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.32
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[1-(3,5-dimethylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[[1-(3,5-dimethylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione (CID 164562280) is 2-[3,5-dichloro-4-[[1-(3,5-dimethylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[[1-(3,5-dimethylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[[1-(3,5-dimethylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione is Cc1cc(C)cc(-n2cc(Oc3c(Cl)cc(-n4nc(CF)c(=O)[nH]c4=O)cc3Cl)ccc2=O)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[1-(3,5-dimethylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is WYEDNWDAEOEVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2FN4O4/c1-12-5-13(2)7-14(6-12)29-11-16(3-4-20(29)31)34-21-17(24)8-15(9-18(21)25)30-23(33)27-22(32)19(10-26)28-30/h3-9,11H,10H2,1-2H3,(H,27,32,33).
What are the key properties of 2-[3,5-dichloro-4-[[1-(3,5-dimethylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[[1-(3,5-dimethylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 503.32 g/mol, XLogP of 4.26, 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-[[1-(3,5-dimethylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 164562280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).