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

C25H26ClF3N4O4 — CID 24957710

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

3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 24957710) has the molecular formula C25H26ClF3N4O4 and a molecular weight of 538.95 g/mol. Its IUPAC name is 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]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]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 24957710
• Molecular Formula: C25H26ClF3N4O4
• Molecular Weight: 538.95 g/mol
• Exact Mass: 538.16
• IUPAC Name: 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)CCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H25ClN4O2.C2HF3O2/c24-17-9-7-16(8-10-17)14-21-19-5-1-2-6-20(19)23(30)28(26-21)15-18-4-3-12-27(18)13-11-22(25)29;3-2(4,5)1(6)7/h1-2,5-10,18H,3-4,11-15H2,(H2,25,29);(H,6,7)/t18-;/m1./s1
• InChIKey: WNXIYFYDWMLFRJ-GMUIIQOCSA-N
• XLogP: 3.61
• TPSA: 118.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.95
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]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]propanamide;2,2,2-trifluoroacetic acid (CID 24957710) is 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]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]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]propanamide;2,2,2-trifluoroacetic acid is NC(=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]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is WNXIYFYDWMLFRJ-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H25ClN4O2.C2HF3O2/c24-17-9-7-16(8-10-17)14-21-19-5-1-2-6-20(19)23(30)28(26-21)15-18-4-3-12-27(18)13-11-22(25)29;3-2(4,5)1(6)7/h1-2,5-10,18H,3-4,11-15H2,(H2,25,29);(H,6,7)/t18-;/m1./s1.

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

3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 538.95 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24957710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).