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

C30H38ClF3N2O4 — CID 68826586

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

3-[[2-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 68826586) has the molecular formula C30H38ClF3N2O4 and a molecular weight of 583.09 g/mol. Its IUPAC name is 3-[[2-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 68826586
• Molecular Formula: C30H38ClF3N2O4
• Molecular Weight: 583.09 g/mol
• Exact Mass: 582.25
• IUPAC Name: 3-[[2-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(OCCN(C)C)ccc1-c1ccc(CC2CCN(C3CCCCC3)C2=O)c(Cl)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H37ClN2O2.C2HF3O2/c1-20-17-25(33-16-15-30(2)3)11-12-26(20)21-9-10-22(27(29)19-21)18-23-13-14-31(28(23)32)24-7-5-4-6-8-24;3-2(4,5)1(6)7/h9-12,17,19,23-24H,4-8,13-16,18H2,1-3H3;(H,6,7)
• InChIKey: RSJCIVRTCZTDIN-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.09
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[2-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 68826586) is 3-[[2-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[[2-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid is Cc1cc(OCCN(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-[2-(dimethylamino)ethoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is RSJCIVRTCZTDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O2.C2HF3O2/c1-20-17-25(33-16-15-30(2)3)11-12-26(20)21-9-10-22(27(29)19-21)18-23-13-14-31(28(23)32)24-7-5-4-6-8-24;3-2(4,5)1(6)7/h9-12,17,19,23-24H,4-8,13-16,18H2,1-3H3;(H,6,7).

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

3-[[2-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 583.09 g/mol, XLogP of 6.61, 8 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-[2-(dimethylamino)ethoxy]-2-methylphenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68826586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).