N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide

C26H20F3N5O3 — CID 87771313

About N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide

N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide (PubChem CID 87771313) has the molecular formula C26H20F3N5O3 and a molecular weight of 507.47 g/mol. Its IUPAC name is N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide
• PubChem CID: 87771313
• Molecular Formula: C26H20F3N5O3
• Molecular Weight: 507.47 g/mol
• Exact Mass: 507.15
• IUPAC Name: N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide
• SMILES: C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H20F3N5O3/c1-15(17-10-7-11-18(14-17)26(27,28)29)31-34-25(37)22(30-23(35)16-8-3-2-4-9-16)21-19-12-5-6-13-20(19)24(36)33-32-21/h2-14,22H,1H3,(H,30,35)(H,33,36)(H,34,37)/b31-15+
• InChIKey: PLTWZTGNYPBFEO-IBBHUPRXSA-N
• XLogP: 3.95
• TPSA: 116.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide?

The IUPAC name of N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide (CID 87771313) is N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide.

What is the SMILES notation for N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide?

The canonical SMILES for N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide is C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide?

The InChIKey is PLTWZTGNYPBFEO-IBBHUPRXSA-N. The full InChI is InChI=1S/C26H20F3N5O3/c1-15(17-10-7-11-18(14-17)26(27,28)29)31-34-25(37)22(30-23(35)16-8-3-2-4-9-16)21-19-12-5-6-13-20(19)24(36)33-32-21/h2-14,22H,1H3,(H,30,35)(H,33,36)(H,34,37)/b31-15+.

What are the key properties of N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide?

N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide has a molecular weight of 507.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 87771313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).