1-cyclohexyl-3-[[2,6-dichloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C30H37Cl2F3N2O4 — CID 68825775

About 1-cyclohexyl-3-[[2,6-dichloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-cyclohexyl-3-[[2,6-dichloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 68825775) has the molecular formula C30H37Cl2F3N2O4 and a molecular weight of 617.54 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[2,6-dichloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[[2,6-dichloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 68825775
• Molecular Formula: C30H37Cl2F3N2O4
• Molecular Weight: 617.54 g/mol
• Exact Mass: 616.21
• IUPAC Name: 1-cyclohexyl-3-[[2,6-dichloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: CN(C)CCCOc1ccc(-c2cc(Cl)c(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H36Cl2N2O2.C2HF3O2/c1-31(2)14-6-16-34-24-11-9-20(10-12-24)22-18-26(29)25(27(30)19-22)17-21-13-15-32(28(21)33)23-7-4-3-5-8-23;3-2(4,5)1(6)7/h9-12,18-19,21,23H,3-8,13-17H2,1-2H3;(H,6,7)
• InChIKey: AXVBNEOCNXQCEV-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
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-cyclohexyl-3-[[2,6-dichloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-cyclohexyl-3-[[2,6-dichloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 68825775) is 1-cyclohexyl-3-[[2,6-dichloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-cyclohexyl-3-[[2,6-dichloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-cyclohexyl-3-[[2,6-dichloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is CN(C)CCCOc1ccc(-c2cc(Cl)c(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-cyclohexyl-3-[[2,6-dichloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is AXVBNEOCNXQCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N2O2.C2HF3O2/c1-31(2)14-6-16-34-24-11-9-20(10-12-24)22-18-26(29)25(27(30)19-22)17-21-13-15-32(28(21)33)23-7-4-3-5-8-23;3-2(4,5)1(6)7/h9-12,18-19,21,23H,3-8,13-17H2,1-2H3;(H,6,7).

What are the key properties of 1-cyclohexyl-3-[[2,6-dichloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

1-cyclohexyl-3-[[2,6-dichloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 617.54 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[[2,6-dichloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68825775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).