3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid

C31H40ClF3N2O4 — CID 68828708

About 3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid

3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 68828708) has the molecular formula C31H40ClF3N2O4 and a molecular weight of 597.12 g/mol. Its IUPAC name is 3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 68828708
• Molecular Formula: C31H40ClF3N2O4
• Molecular Weight: 597.12 g/mol
• Exact Mass: 596.26
• IUPAC Name: 3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(OCCCN(C)C)ccc1-c1ccc(CC2CCN(C3CCCCC3)C2=O)c(Cl)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H39ClN2O2.C2HF3O2/c1-21-18-26(34-17-7-15-31(2)3)12-13-27(21)22-10-11-23(28(30)20-22)19-24-14-16-32(29(24)33)25-8-5-4-6-9-25;3-2(4,5)1(6)7/h10-13,18,20,24-25H,4-9,14-17,19H2,1-3H3;(H,6,7)
• InChIKey: WGOPIEWYXCVRBO-UHFFFAOYSA-N
• XLogP: 7.00
• 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	597.12
LogP ≤ 5	7.00
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 3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 68828708) is 3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid is Cc1cc(OCCCN(C)C)ccc1-c1ccc(CC2CCN(C3CCCCC3)C2=O)c(Cl)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is WGOPIEWYXCVRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN2O2.C2HF3O2/c1-21-18-26(34-17-7-15-31(2)3)12-13-27(21)22-10-11-23(28(30)20-22)19-24-14-16-32(29(24)33)25-8-5-4-6-9-25;3-2(4,5)1(6)7/h10-13,18,20,24-25H,4-9,14-17,19H2,1-3H3;(H,6,7).

What are the key properties of 3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?

3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 597.12 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68828708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).