1-(3,5-dimethoxyphenyl)-3-[5-[methyl(propyl)amino]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

C26H28F3N3O3 — CID 69160632

IUPAC1-(3,5-dimethoxyphenyl)-3-[5-[methyl(propyl)amino]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCCCN(C)c1ccc(C(F)(F)F)c(-n2nc(-c3cc(OC)cc(OC)c3)c3c(c2=O)CCC3)c1
InChIInChI=1S/C26H28F3N3O3/c1-5-11-31(2)17-9-10-22(26(27,28)29)23(14-17)32-25(33)21-8-6-7-20(21)24(30-32)16-12-18(34-3)15-19(13-16)35-4/h9-10,12-15H,5-8,11H2,1-4H3
InChIKeyFFOXQBHMBIUGDR-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.27
Rot. Bonds7

About 1-(3,5-dimethoxyphenyl)-3-[5-[methyl(propyl)amino]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

1-(3,5-dimethoxyphenyl)-3-[5-[methyl(propyl)amino]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 69160632) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[5-[methyl(propyl)amino]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[5-[methyl(propyl)amino]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID69160632
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[5-[methyl(propyl)amino]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCCCN(C)c1ccc(C(F)(F)F)c(-n2nc(-c3cc(OC)cc(OC)c3)c3c(c2=O)CCC3)c1
InChIInChI=1S/C26H28F3N3O3/c1-5-11-31(2)17-9-10-22(26(27,28)29)23(14-17)32-25(33)21-8-6-7-20(21)24(30-32)16-12-18(34-3)15-19(13-16)35-4/h9-10,12-15H,5-8,11H2,1-4H3
InChIKeyFFOXQBHMBIUGDR-UHFFFAOYSA-N
XLogP5.27
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[5-[methyl(propyl)amino]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[5-[methyl(propyl)amino]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 69160632) is 1-(3,5-dimethoxyphenyl)-3-[5-[methyl(propyl)amino]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[5-[methyl(propyl)amino]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[5-[methyl(propyl)amino]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is CCCN(C)c1ccc(C(F)(F)F)c(-n2nc(-c3cc(OC)cc(OC)c3)c3c(c2=O)CCC3)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[5-[methyl(propyl)amino]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is FFOXQBHMBIUGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-5-11-31(2)17-9-10-22(26(27,28)29)23(14-17)32-25(33)21-8-6-7-20(21)24(30-32)16-12-18(34-3)15-19(13-16)35-4/h9-10,12-15H,5-8,11H2,1-4H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[5-[methyl(propyl)amino]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
1-(3,5-dimethoxyphenyl)-3-[5-[methyl(propyl)amino]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 487.52 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[5-[methyl(propyl)amino]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 69160632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).