2-cyclopentyl-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetamide

C30H32F3N3O3 — CID 70143227

About 2-cyclopentyl-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetamide

2-cyclopentyl-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetamide (PubChem CID 70143227) has the molecular formula C30H32F3N3O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-cyclopentyl-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclopentyl-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetamide
• PubChem CID: 70143227
• Molecular Formula: C30H32F3N3O3
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.24
• IUPAC Name: 2-cyclopentyl-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetamide
• SMILES: C=C(O)CCc1cccc(NC(=O)C(c2ccc(Cn3nc(C(F)(F)F)ccc3=O)cc2)C2CCCC2)c1C
• InChI: InChI=1S/C30H32F3N3O3/c1-19(37)10-13-22-8-5-9-25(20(22)2)34-29(39)28(23-6-3-4-7-23)24-14-11-21(12-15-24)18-36-27(38)17-16-26(35-36)30(31,32)33/h5,8-9,11-12,14-17,23,28,37H,1,3-4,6-7,10,13,18H2,2H3,(H,34,39)
• InChIKey: FNFUWNHIZHHSEV-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetamide?

The IUPAC name of 2-cyclopentyl-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetamide (CID 70143227) is 2-cyclopentyl-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetamide.

What is the SMILES notation for 2-cyclopentyl-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetamide?

The canonical SMILES for 2-cyclopentyl-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetamide is C=C(O)CCc1cccc(NC(=O)C(c2ccc(Cn3nc(C(F)(F)F)ccc3=O)cc2)C2CCCC2)c1C.

What is the InChIKey of 2-cyclopentyl-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetamide?

The InChIKey is FNFUWNHIZHHSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O3/c1-19(37)10-13-22-8-5-9-25(20(22)2)34-29(39)28(23-6-3-4-7-23)24-14-11-21(12-15-24)18-36-27(38)17-16-26(35-36)30(31,32)33/h5,8-9,11-12,14-17,23,28,37H,1,3-4,6-7,10,13,18H2,2H3,(H,34,39).

What are the key properties of 2-cyclopentyl-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetamide?

2-cyclopentyl-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetamide has a molecular weight of 539.60 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 70143227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).