6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one

C20H14ClF3N4O — CID 134476062

IUPAC6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one
SMILESCC(c1nc2ccc(C(F)(F)F)cc2[nH]1)n1nc(-c2cccc(Cl)c2)ccc1=O
InChIInChI=1S/C20H14ClF3N4O/c1-11(19-25-16-6-5-13(20(22,23)24)10-17(16)26-19)28-18(29)8-7-15(27-28)12-3-2-4-14(21)9-12/h2-11H,1H3,(H,25,26)
InChIKeyNDMZAHBIJXQHSV-UHFFFAOYSA-N
MW418.81 g/mol
LogP5.07
Rot. Bonds3

About 6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one

6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one (PubChem CID 134476062) has the molecular formula C20H14ClF3N4O and a molecular weight of 418.81 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one
PubChem CID134476062
Molecular FormulaC20H14ClF3N4O
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC Name6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one
SMILESCC(c1nc2ccc(C(F)(F)F)cc2[nH]1)n1nc(-c2cccc(Cl)c2)ccc1=O
InChIInChI=1S/C20H14ClF3N4O/c1-11(19-25-16-6-5-13(20(22,23)24)10-17(16)26-19)28-18(29)8-7-15(27-28)12-3-2-4-14(21)9-12/h2-11H,1H3,(H,25,26)
InChIKeyNDMZAHBIJXQHSV-UHFFFAOYSA-N
XLogP5.07
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.81
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanol
CID 604588
2-(1-piperazin-1-ylethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81456711
2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 159760915
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine
CID 69314916
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine;dihydrochloride
CID 161165676
2-[(3-chlorophenyl)methyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 81455928
6-(3-chlorophenyl)-2-methylpyridazin-3-one
CID 102592574
2-(3,5-dichlorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455237
6-(3-chlorophenyl)-2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]pyridazin-3-one
CID 158622359
(3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol
CID 162542970
phenyl-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine
CID 81456700
6-(trifluoromethyl)-2-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1H-benzimidazole
CID 86076167

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one?
The IUPAC name of 6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one (CID 134476062) is 6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one.
What is the SMILES notation for 6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one?
The canonical SMILES for 6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one is CC(c1nc2ccc(C(F)(F)F)cc2[nH]1)n1nc(-c2cccc(Cl)c2)ccc1=O.
What is the InChIKey of 6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one?
The InChIKey is NDMZAHBIJXQHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O/c1-11(19-25-16-6-5-13(20(22,23)24)10-17(16)26-19)28-18(29)8-7-15(27-28)12-3-2-4-14(21)9-12/h2-11H,1H3,(H,25,26).
What are the key properties of 6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one?
6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one has a molecular weight of 418.81 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 134476062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).