4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one

C16H15Cl2F3N4O2 — CID 168963881

IUPAC4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1C1CCC(Nc2ccc(OC(F)(F)F)nc2)CC1
InChIInChI=1S/C16H15Cl2F3N4O2/c17-12-8-23-25(15(26)14(12)18)11-4-1-9(2-5-11)24-10-3-6-13(22-7-10)27-16(19,20)21/h3,6-9,11,24H,1-2,4-5H2
InChIKeyOHXASQJLLLLOIG-UHFFFAOYSA-N
MW423.22 g/mol
LogP4.44
Rot. Bonds4

About 4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one

4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one (PubChem CID 168963881) has the molecular formula C16H15Cl2F3N4O2 and a molecular weight of 423.22 g/mol. Its IUPAC name is 4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one
PubChem CID168963881
Molecular FormulaC16H15Cl2F3N4O2
Molecular Weight423.22 g/mol
Exact Mass422.05
IUPAC Name4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1C1CCC(Nc2ccc(OC(F)(F)F)nc2)CC1
InChIInChI=1S/C16H15Cl2F3N4O2/c17-12-8-23-25(15(26)14(12)18)11-4-1-9(2-5-11)24-10-3-6-13(22-7-10)27-16(19,20)21/h3,6-9,11,24H,1-2,4-5H2
InChIKeyOHXASQJLLLLOIG-UHFFFAOYSA-N
XLogP4.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.22
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one (CID 168963881) is 4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1C1CCC(Nc2ccc(OC(F)(F)F)nc2)CC1.
What is the InChIKey of 4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one?
The InChIKey is OHXASQJLLLLOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F3N4O2/c17-12-8-23-25(15(26)14(12)18)11-4-1-9(2-5-11)24-10-3-6-13(22-7-10)27-16(19,20)21/h3,6-9,11,24H,1-2,4-5H2.
What are the key properties of 4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one?
4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one has a molecular weight of 423.22 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]pyridazin-3-one is sourced from PubChem (CID 168963881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).