(4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C18H15F4N3O — CID 171679016

IUPAC(4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(Nc2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H15F4N3O/c1-10-8-16(26)24-25-17(10)11-2-4-12(5-3-11)23-13-6-7-15(19)14(9-13)18(20,21)22/h2-7,9-10,23H,8H2,1H3,(H,24,26)/t10-/m1/s1
InChIKeyBBERVIUOJIOBIY-SNVBAGLBSA-N
MW365.33 g/mol
LogP4.45
Rot. Bonds3

About (4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

(4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 171679016) has the molecular formula C18H15F4N3O and a molecular weight of 365.33 g/mol. Its IUPAC name is (4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID171679016
Molecular FormulaC18H15F4N3O
Molecular Weight365.33 g/mol
Exact Mass365.12
IUPAC Name(4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(Nc2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H15F4N3O/c1-10-8-16(26)24-25-17(10)11-2-4-12(5-3-11)23-13-6-7-15(19)14(9-13)18(20,21)22/h2-7,9-10,23H,8H2,1H3,(H,24,26)/t10-/m1/s1
InChIKeyBBERVIUOJIOBIY-SNVBAGLBSA-N
XLogP4.45
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 171679016) is (4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is C[C@@H]1CC(=O)NN=C1c1ccc(Nc2ccc(F)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is BBERVIUOJIOBIY-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H15F4N3O/c1-10-8-16(26)24-25-17(10)11-2-4-12(5-3-11)23-13-6-7-15(19)14(9-13)18(20,21)22/h2-7,9-10,23H,8H2,1H3,(H,24,26)/t10-/m1/s1.
What are the key properties of (4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
(4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 365.33 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 171679016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).