3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

C24H12ClF6N5O4 — CID 86578966

IUPAC3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(Cc3cc(-c4ccc(OC(F)(F)F)cc4)n[nH]c3=O)c2=O)c1
InChIInChI=1S/C24H12ClF6N5O4/c25-15-5-12(9-32)6-17(8-15)39-19-20(23(26,27)28)33-11-36(22(19)38)10-14-7-18(34-35-21(14)37)13-1-3-16(4-2-13)40-24(29,30)31/h1-8,11H,10H2,(H,35,37)
InChIKeyAQHHTHUKXBQGLD-UHFFFAOYSA-N
MW583.83 g/mol
LogP5.28
Rot. Bonds6

About 3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 86578966) has the molecular formula C24H12ClF6N5O4 and a molecular weight of 583.83 g/mol. Its IUPAC name is 3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
PubChem CID86578966
Molecular FormulaC24H12ClF6N5O4
Molecular Weight583.83 g/mol
Exact Mass583.05
IUPAC Name3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(Cc3cc(-c4ccc(OC(F)(F)F)cc4)n[nH]c3=O)c2=O)c1
InChIInChI=1S/C24H12ClF6N5O4/c25-15-5-12(9-32)6-17(8-15)39-19-20(23(26,27)28)33-11-36(22(19)38)10-14-7-18(34-35-21(14)37)13-1-3-16(4-2-13)40-24(29,30)31/h1-8,11H,10H2,(H,35,37)
InChIKeyAQHHTHUKXBQGLD-UHFFFAOYSA-N
XLogP5.28
TPSA122.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.83
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (CID 86578966) is 3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(Cc3cc(-c4ccc(OC(F)(F)F)cc4)n[nH]c3=O)c2=O)c1.
What is the InChIKey of 3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The InChIKey is AQHHTHUKXBQGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12ClF6N5O4/c25-15-5-12(9-32)6-17(8-15)39-19-20(23(26,27)28)33-11-36(22(19)38)10-14-7-18(34-35-21(14)37)13-1-3-16(4-2-13)40-24(29,30)31/h1-8,11H,10H2,(H,35,37).
What are the key properties of 3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 583.83 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 86578966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).