3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide;2,2,2-trifluoroacetic acid

C28H32ClF3N4O5 — CID 24958823

About 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide;2,2,2-trifluoroacetic acid

3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 24958823) has the molecular formula C28H32ClF3N4O5 and a molecular weight of 597.03 g/mol. Its IUPAC name is 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 24958823
• Molecular Formula: C28H32ClF3N4O5
• Molecular Weight: 597.03 g/mol
• Exact Mass: 596.20
• IUPAC Name: 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: COCCNC(=O)CCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H31ClN4O3.C2HF3O2/c1-34-16-13-28-25(32)12-15-30-14-4-5-21(30)18-31-26(33)23-7-3-2-6-22(23)24(29-31)17-19-8-10-20(27)11-9-19;3-2(4,5)1(6)7/h2-3,6-11,21H,4-5,12-18H2,1H3,(H,28,32);(H,6,7)/t21-;/m1./s1
• InChIKey: VVYREFXLSHCLQJ-ZMBIFBSDSA-N
• XLogP: 3.89
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.03
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide;2,2,2-trifluoroacetic acid (CID 24958823) is 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide;2,2,2-trifluoroacetic acid is COCCNC(=O)CCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is VVYREFXLSHCLQJ-ZMBIFBSDSA-N. The full InChI is InChI=1S/C26H31ClN4O3.C2HF3O2/c1-34-16-13-28-25(32)12-15-30-14-4-5-21(30)18-31-26(33)23-7-3-2-6-22(23)24(29-31)17-19-8-10-20(27)11-9-19;3-2(4,5)1(6)7/h2-3,6-11,21H,4-5,12-18H2,1H3,(H,28,32);(H,6,7)/t21-;/m1./s1.

What are the key properties of 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide;2,2,2-trifluoroacetic acid?

3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 597.03 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24958823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).