1-[6-(3-methylphenyl)-3-pyridinyl]-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one

C26H20F3N3O — CID 58447734

IUPAC1-[6-(3-methylphenyl)-3-pyridinyl]-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one
SMILESCc1cccc(-c2ccc(CC(=O)Cc3ccc(-c4ccnnc4)c(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C26H20F3N3O/c1-17-3-2-4-20(11-17)25-8-6-19(15-30-25)13-22(33)12-18-5-7-23(21-9-10-31-32-16-21)24(14-18)26(27,28)29/h2-11,14-16H,12-13H2,1H3
InChIKeyUSLOUUYAOOXUGB-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.89
Rot. Bonds6

About 1-[6-(3-methylphenyl)-3-pyridinyl]-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one

1-[6-(3-methylphenyl)-3-pyridinyl]-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 58447734) has the molecular formula C26H20F3N3O and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-[6-(3-methylphenyl)-3-pyridinyl]-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[6-(3-methylphenyl)-3-pyridinyl]-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID58447734
Molecular FormulaC26H20F3N3O
Molecular Weight447.46 g/mol
Exact Mass447.16
IUPAC Name1-[6-(3-methylphenyl)-3-pyridinyl]-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one
SMILESCc1cccc(-c2ccc(CC(=O)Cc3ccc(-c4ccnnc4)c(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C26H20F3N3O/c1-17-3-2-4-20(11-17)25-8-6-19(15-30-25)13-22(33)12-18-5-7-23(21-9-10-31-32-16-21)24(14-18)26(27,28)29/h2-11,14-16H,12-13H2,1H3
InChIKeyUSLOUUYAOOXUGB-UHFFFAOYSA-N
XLogP5.89
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-methylphenyl)-3-pyridinyl]-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[6-(3-methylphenyl)-3-pyridinyl]-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one (CID 58447734) is 1-[6-(3-methylphenyl)-3-pyridinyl]-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[6-(3-methylphenyl)-3-pyridinyl]-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[6-(3-methylphenyl)-3-pyridinyl]-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one is Cc1cccc(-c2ccc(CC(=O)Cc3ccc(-c4ccnnc4)c(C(F)(F)F)c3)cn2)c1.
What is the InChIKey of 1-[6-(3-methylphenyl)-3-pyridinyl]-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is USLOUUYAOOXUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O/c1-17-3-2-4-20(11-17)25-8-6-19(15-30-25)13-22(33)12-18-5-7-23(21-9-10-31-32-16-21)24(14-18)26(27,28)29/h2-11,14-16H,12-13H2,1H3.
What are the key properties of 1-[6-(3-methylphenyl)-3-pyridinyl]-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one?
1-[6-(3-methylphenyl)-3-pyridinyl]-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 447.46 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methylphenyl)-3-pyridinyl]-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 58447734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).