1-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C27H27F3N4O3S — CID 44524585

About 1-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 44524585) has the molecular formula C27H27F3N4O3S and a molecular weight of 544.60 g/mol. Its IUPAC name is 1-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 44524585
• Molecular Formula: C27H27F3N4O3S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.18
• IUPAC Name: 1-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1CCCN1CCCNCc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1
• InChI: InChI=1S/C25H26N4OS.C2HF3O2/c30-24-10-4-14-29(24)15-5-13-26-17-18-6-3-7-19(16-18)22-11-12-23(31-22)25-27-20-8-1-2-9-21(20)28-25;3-2(4,5)1(6)7/h1-3,6-9,11-12,16,26H,4-5,10,13-15,17H2,(H,27,28);(H,6,7)
• InChIKey: JVDBYKRYVHVDNF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 44524585) is 1-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCCN1CCCNCc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1.

What is the InChIKey of 1-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is JVDBYKRYVHVDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS.C2HF3O2/c30-24-10-4-14-29(24)15-5-13-26-17-18-6-3-7-19(16-18)22-11-12-23(31-22)25-27-20-8-1-2-9-21(20)28-25;3-2(4,5)1(6)7/h1-3,6-9,11-12,16,26H,4-5,10,13-15,17H2,(H,27,28);(H,6,7).

What are the key properties of 1-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

1-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 544.60 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).