1-cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C36H42F3N3O5 — CID 11721604

About 1-cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 11721604) has the molecular formula C36H42F3N3O5 and a molecular weight of 653.74 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 11721604
• Molecular Formula: C36H42F3N3O5
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.31
• IUPAC Name: 1-cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(C(=O)c2cccc(COc3ccc4cc(CC5CCN(C6CCCCC6)C5=O)ccc4c3)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H41N3O3.C2HF3O2/c1-35-16-18-36(19-17-35)33(38)29-7-5-6-26(22-29)24-40-32-13-12-27-20-25(10-11-28(27)23-32)21-30-14-15-37(34(30)39)31-8-3-2-4-9-31;3-2(4,5)1(6)7/h5-7,10-13,20,22-23,30-31H,2-4,8-9,14-19,21,24H2,1H3;(H,6,7)
• InChIKey: RZONHCYDGWAXEO-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 11721604) is 1-cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)c2cccc(COc3ccc4cc(CC5CCN(C6CCCCC6)C5=O)ccc4c3)c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is RZONHCYDGWAXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O3.C2HF3O2/c1-35-16-18-36(19-17-35)33(38)29-7-5-6-26(22-29)24-40-32-13-12-27-20-25(10-11-28(27)23-32)21-30-14-15-37(34(30)39)31-8-3-2-4-9-31;3-2(4,5)1(6)7/h5-7,10-13,20,22-23,30-31H,2-4,8-9,14-19,21,24H2,1H3;(H,6,7).

What are the key properties of 1-cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

1-cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 653.74 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11721604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).