4-(1-benzylbenzimidazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid

C30H30F3N5O4 — CID 90040330

About 4-(1-benzylbenzimidazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid

4-(1-benzylbenzimidazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 90040330) has the molecular formula C30H30F3N5O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is 4-(1-benzylbenzimidazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(1-benzylbenzimidazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 90040330
• Molecular Formula: C30H30F3N5O4
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.22
• IUPAC Name: 4-(1-benzylbenzimidazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1CN(CCCNC(=O)c2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)CCN1
• InChI: InChI=1S/C28H29N5O2.C2HF3O2/c34-26-20-32(18-16-29-26)17-6-15-30-28(35)23-13-11-22(12-14-23)27-31-24-9-4-5-10-25(24)33(27)19-21-7-2-1-3-8-21;3-2(4,5)1(6)7/h1-5,7-14H,6,15-20H2,(H,29,34)(H,30,35);(H,6,7)
• InChIKey: SZLQKNHTSMBHJJ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
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 4-(1-benzylbenzimidazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(1-benzylbenzimidazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid (CID 90040330) is 4-(1-benzylbenzimidazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(1-benzylbenzimidazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(1-benzylbenzimidazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CN(CCCNC(=O)c2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)CCN1.

What is the InChIKey of 4-(1-benzylbenzimidazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is SZLQKNHTSMBHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2.C2HF3O2/c34-26-20-32(18-16-29-26)17-6-15-30-28(35)23-13-11-22(12-14-23)27-31-24-9-4-5-10-25(24)33(27)19-21-7-2-1-3-8-21;3-2(4,5)1(6)7/h1-5,7-14H,6,15-20H2,(H,29,34)(H,30,35);(H,6,7).

What are the key properties of 4-(1-benzylbenzimidazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid?

4-(1-benzylbenzimidazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 581.60 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzylbenzimidazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90040330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).