4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C26H24F3N5O3 — CID 146218527

IUPAC4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN1CCN(C(=O)c2cccc(OCc3c4ccccc4cn3-c3cn[nH]c(=O)c3C(F)(F)F)c2)CC1
InChIInChI=1S/C26H24F3N5O3/c1-32-9-11-33(12-10-32)25(36)17-6-4-7-19(13-17)37-16-22-20-8-3-2-5-18(20)15-34(22)21-14-30-31-24(35)23(21)26(27,28)29/h2-8,13-15H,9-12,16H2,1H3,(H,31,35)
InChIKeyVKBYVOLEBCODTO-UHFFFAOYSA-N
MW511.50 g/mol
LogP3.70
Rot. Bonds5

About 4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218527) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is 4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218527
Molecular FormulaC26H24F3N5O3
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC Name4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN1CCN(C(=O)c2cccc(OCc3c4ccccc4cn3-c3cn[nH]c(=O)c3C(F)(F)F)c2)CC1
InChIInChI=1S/C26H24F3N5O3/c1-32-9-11-33(12-10-32)25(36)17-6-4-7-19(13-17)37-16-22-20-8-3-2-5-18(20)15-34(22)21-14-30-31-24(35)23(21)26(27,28)29/h2-8,13-15H,9-12,16H2,1H3,(H,31,35)
InChIKeyVKBYVOLEBCODTO-UHFFFAOYSA-N
XLogP3.70
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218527) is 4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CN1CCN(C(=O)c2cccc(OCc3c4ccccc4cn3-c3cn[nH]c(=O)c3C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is VKBYVOLEBCODTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-32-9-11-33(12-10-32)25(36)17-6-4-7-19(13-17)37-16-22-20-8-3-2-5-18(20)15-34(22)21-14-30-31-24(35)23(21)26(27,28)29/h2-8,13-15H,9-12,16H2,1H3,(H,31,35).
What are the key properties of 4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 511.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).