[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]acetyl] 2,2,2-trifluoroacetate

C24H21ClF3N3O4 — CID 87462610

About [2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]acetyl] 2,2,2-trifluoroacetate

[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87462610) has the molecular formula C24H21ClF3N3O4 and a molecular weight of 507.90 g/mol. Its IUPAC name is [2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 87462610
• Molecular Formula: C24H21ClF3N3O4
• Molecular Weight: 507.90 g/mol
• Exact Mass: 507.12
• IUPAC Name: [2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]acetyl] 2,2,2-trifluoroacetate
• SMILES: O=C(CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)OC(=O)C(F)(F)F
• InChI: InChI=1S/C24H21ClF3N3O4/c25-16-9-7-15(8-10-16)12-20-18-5-1-2-6-19(18)22(33)31(29-20)13-17-4-3-11-30(17)14-21(32)35-23(34)24(26,27)28/h1-2,5-10,17H,3-4,11-14H2/t17-/m1/s1
• InChIKey: GKUPQDBSIHDOLV-QGZVFWFLSA-N
• XLogP: 3.74
• TPSA: 81.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.90
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]acetyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]acetyl] 2,2,2-trifluoroacetate (CID 87462610) is [2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]acetyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]acetyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]acetyl] 2,2,2-trifluoroacetate is O=C(CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)OC(=O)C(F)(F)F.

What is the InChIKey of [2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]acetyl] 2,2,2-trifluoroacetate?

The InChIKey is GKUPQDBSIHDOLV-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H21ClF3N3O4/c25-16-9-7-15(8-10-16)12-20-18-5-1-2-6-19(18)22(33)31(29-20)13-17-4-3-11-30(17)14-21(32)35-23(34)24(26,27)28/h1-2,5-10,17H,3-4,11-14H2/t17-/m1/s1.

What are the key properties of [2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]acetyl] 2,2,2-trifluoroacetate?

[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 507.90 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87462610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).