1-[3-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C30H31F3N4O3 — CID 44524593

About 1-[3-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[3-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 44524593) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is 1-[3-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 44524593
• Molecular Formula: C30H31F3N4O3
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.23
• IUPAC Name: 1-[3-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc2[nH]c(-c3cccc(-c4ccc(CNCCCN5CCCC5=O)cc4)c3)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30N4O.C2HF3O2/c1-20-6-2-9-25-27(20)31-28(30-25)24-8-3-7-23(18-24)22-13-11-21(12-14-22)19-29-15-5-17-32-16-4-10-26(32)33;3-2(4,5)1(6)7/h2-3,6-9,11-14,18,29H,4-5,10,15-17,19H2,1H3,(H,30,31);(H,6,7)
• InChIKey: QMQDISAVPTZIJF-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 44524593) is 1-[3-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3cccc(-c4ccc(CNCCCN5CCCC5=O)cc4)c3)nc12.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is QMQDISAVPTZIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O.C2HF3O2/c1-20-6-2-9-25-27(20)31-28(30-25)24-8-3-7-23(18-24)22-13-11-21(12-14-22)19-29-15-5-17-32-16-4-10-26(32)33;3-2(4,5)1(6)7/h2-3,6-9,11-14,18,29H,4-5,10,15-17,19H2,1H3,(H,30,31);(H,6,7).

What are the key properties of 1-[3-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

1-[3-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 552.60 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).