2,2,2-trifluoroacetic acid;1-[3-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one

C30H28F6N4O3 — CID 44524607

About 2,2,2-trifluoroacetic acid;1-[3-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one

2,2,2-trifluoroacetic acid;1-[3-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one (PubChem CID 44524607) has the molecular formula C30H28F6N4O3 and a molecular weight of 606.57 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;1-[3-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 2,2,2-trifluoroacetic acid;1-[3-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one
• PubChem CID: 44524607
• Molecular Formula: C30H28F6N4O3
• Molecular Weight: 606.57 g/mol
• Exact Mass: 606.21
• IUPAC Name: 2,2,2-trifluoroacetic acid;1-[3-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one
• SMILES: O=C(O)C(F)(F)F.O=C1CCCN1CCCNCc1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cc1
• InChI: InChI=1S/C28H27F3N4O.C2HF3O2/c29-28(30,31)23-12-13-24-25(17-23)34-27(33-24)22-10-8-21(9-11-22)20-6-4-19(5-7-20)18-32-14-2-16-35-15-1-3-26(35)36;3-2(4,5)1(6)7/h4-13,17,32H,1-3,14-16,18H2,(H,33,34);(H,6,7)
• InChIKey: LQUUXGQJRXQDGG-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.57
LogP ≤ 5	6.65
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 2,2,2-trifluoroacetic acid;1-[3-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one?

The IUPAC name of 2,2,2-trifluoroacetic acid;1-[3-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one (CID 44524607) is 2,2,2-trifluoroacetic acid;1-[3-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one.

What is the SMILES notation for 2,2,2-trifluoroacetic acid;1-[3-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one?

The canonical SMILES for 2,2,2-trifluoroacetic acid;1-[3-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one is O=C(O)C(F)(F)F.O=C1CCCN1CCCNCc1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cc1.

What is the InChIKey of 2,2,2-trifluoroacetic acid;1-[3-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one?

The InChIKey is LQUUXGQJRXQDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O.C2HF3O2/c29-28(30,31)23-12-13-24-25(17-23)34-27(33-24)22-10-8-21(9-11-22)20-6-4-19(5-7-20)18-32-14-2-16-35-15-1-3-26(35)36;3-2(4,5)1(6)7/h4-13,17,32H,1-3,14-16,18H2,(H,33,34);(H,6,7).

What are the key properties of 2,2,2-trifluoroacetic acid;1-[3-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one?

2,2,2-trifluoroacetic acid;1-[3-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one has a molecular weight of 606.57 g/mol, XLogP of 6.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroacetic acid;1-[3-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 44524607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).