(4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone

C19H18F3N3O3 — CID 18403673

IUPAC(4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(N)cc3)CCC2)cc1OC(F)(F)F
InChIInChI=1S/C19H18F3N3O3/c1-27-16-9-6-13(11-17(16)28-19(20,21)22)15-3-2-10-25(24-15)18(26)12-4-7-14(23)8-5-12/h4-9,11H,2-3,10,23H2,1H3
InChIKeyFFWHXOMXRWFLGV-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.82
Rot. Bonds4

About (4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone

(4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone (PubChem CID 18403673) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is (4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone.

Molecular Properties

Compound Name(4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone
PubChem CID18403673
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name(4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(N)cc3)CCC2)cc1OC(F)(F)F
InChIInChI=1S/C19H18F3N3O3/c1-27-16-9-6-13(11-17(16)28-19(20,21)22)15-3-2-10-25(24-15)18(26)12-4-7-14(23)8-5-12/h4-9,11H,2-3,10,23H2,1H3
InChIKeyFFWHXOMXRWFLGV-UHFFFAOYSA-N
XLogP3.82
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone?
The IUPAC name of (4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone (CID 18403673) is (4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone.
What is the SMILES notation for (4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone?
The canonical SMILES for (4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone is COc1ccc(C2=NN(C(=O)c3ccc(N)cc3)CCC2)cc1OC(F)(F)F.
What is the InChIKey of (4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone?
The InChIKey is FFWHXOMXRWFLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c1-27-16-9-6-13(11-17(16)28-19(20,21)22)15-3-2-10-25(24-15)18(26)12-4-7-14(23)8-5-12/h4-9,11H,2-3,10,23H2,1H3.
What are the key properties of (4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone?
(4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone has a molecular weight of 393.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone is sourced from PubChem (CID 18403673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).