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

C27H30ClF3N4O4 — CID 24960293

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

N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 24960293) has the molecular formula C27H30ClF3N4O4 and a molecular weight of 567.01 g/mol. Its IUPAC name is N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 24960293
• Molecular Formula: C27H30ClF3N4O4
• Molecular Weight: 567.01 g/mol
• Exact Mass: 566.19
• IUPAC Name: N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)NCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29ClN4O2.C2HF3O2/c1-18(31)27-13-5-15-29-14-4-6-21(29)17-30-25(32)23-8-3-2-7-22(23)24(28-30)16-19-9-11-20(26)12-10-19;3-2(4,5)1(6)7/h2-3,7-12,21H,4-6,13-17H2,1H3,(H,27,31);(H,6,7)/t21-;/m1./s1
• InChIKey: UKMZWDWEWPCPIT-ZMBIFBSDSA-N
• XLogP: 4.26
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.01
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]acetamide;2,2,2-trifluoroacetic acid (CID 24960293) is N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]acetamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F.

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

The InChIKey is UKMZWDWEWPCPIT-ZMBIFBSDSA-N. The full InChI is InChI=1S/C25H29ClN4O2.C2HF3O2/c1-18(31)27-13-5-15-29-14-4-6-21(29)17-30-25(32)23-8-3-2-7-22(23)24(28-30)16-19-9-11-20(26)12-10-19;3-2(4,5)1(6)7/h2-3,7-12,21H,4-6,13-17H2,1H3,(H,27,31);(H,6,7)/t21-;/m1./s1.

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

N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 567.01 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24960293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).