3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile

C23H11Cl2F4N5O3 — CID 136931311

IUPAC3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)nc(Cc3cc(-c4cc(F)cc(Cl)c4)c(=O)[nH]n3)[nH]c2=O)c1
InChIInChI=1S/C23H11Cl2F4N5O3/c24-12-1-10(9-30)2-16(6-12)37-19-20(23(27,28)29)31-18(32-22(19)36)8-15-7-17(21(35)34-33-15)11-3-13(25)5-14(26)4-11/h1-7H,8H2,(H,34,35)(H,31,32,36)
InChIKeyQSGAYEAXZNYTBU-UHFFFAOYSA-N
MW552.27 g/mol
LogP5.24
Rot. Bonds5

About 3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile

3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile (PubChem CID 136931311) has the molecular formula C23H11Cl2F4N5O3 and a molecular weight of 552.27 g/mol. Its IUPAC name is 3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
PubChem CID136931311
Molecular FormulaC23H11Cl2F4N5O3
Molecular Weight552.27 g/mol
Exact Mass551.02
IUPAC Name3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)nc(Cc3cc(-c4cc(F)cc(Cl)c4)c(=O)[nH]n3)[nH]c2=O)c1
InChIInChI=1S/C23H11Cl2F4N5O3/c24-12-1-10(9-30)2-16(6-12)37-19-20(23(27,28)29)31-18(32-22(19)36)8-15-7-17(21(35)34-33-15)11-3-13(25)5-14(26)4-11/h1-7H,8H2,(H,34,35)(H,31,32,36)
InChIKeyQSGAYEAXZNYTBU-UHFFFAOYSA-N
XLogP5.24
TPSA124.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.27
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile (CID 136931311) is 3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)nc(Cc3cc(-c4cc(F)cc(Cl)c4)c(=O)[nH]n3)[nH]c2=O)c1.
What is the InChIKey of 3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The InChIKey is QSGAYEAXZNYTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11Cl2F4N5O3/c24-12-1-10(9-30)2-16(6-12)37-19-20(23(27,28)29)31-18(32-22(19)36)8-15-7-17(21(35)34-33-15)11-3-13(25)5-14(26)4-11/h1-7H,8H2,(H,34,35)(H,31,32,36).
What are the key properties of 3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile has a molecular weight of 552.27 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile is sourced from PubChem (CID 136931311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).