4-[4-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one

C20H18F3N3O3 — CID 86764214

IUPAC4-[4-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one
SMILESCOc1ccnc(Oc2ccc(-c3c(C)n[nH]c(=O)c3C)c(C)c2)c1C(F)(F)F
InChIInChI=1S/C20H18F3N3O3/c1-10-9-13(5-6-14(10)16-11(2)18(27)26-25-12(16)3)29-19-17(20(21,22)23)15(28-4)7-8-24-19/h5-9H,1-4H3,(H,26,27)
InChIKeyVADRFUYAPWTJKD-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.58
Rot. Bonds4

About 4-[4-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one

4-[4-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one (PubChem CID 86764214) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 4-[4-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one
PubChem CID86764214
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name4-[4-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one
SMILESCOc1ccnc(Oc2ccc(-c3c(C)n[nH]c(=O)c3C)c(C)c2)c1C(F)(F)F
InChIInChI=1S/C20H18F3N3O3/c1-10-9-13(5-6-14(10)16-11(2)18(27)26-25-12(16)3)29-19-17(20(21,22)23)15(28-4)7-8-24-19/h5-9H,1-4H3,(H,26,27)
InChIKeyVADRFUYAPWTJKD-UHFFFAOYSA-N
XLogP4.58
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 4-[4-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one (CID 86764214) is 4-[4-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one is COc1ccnc(Oc2ccc(-c3c(C)n[nH]c(=O)c3C)c(C)c2)c1C(F)(F)F.
What is the InChIKey of 4-[4-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one?
The InChIKey is VADRFUYAPWTJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-10-9-13(5-6-14(10)16-11(2)18(27)26-25-12(16)3)29-19-17(20(21,22)23)15(28-4)7-8-24-19/h5-9H,1-4H3,(H,26,27).
What are the key properties of 4-[4-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one?
4-[4-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one has a molecular weight of 405.38 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 86764214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).