methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate

C36H37ClF3N3O3 — CID 67226724

About methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate

methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate (PubChem CID 67226724) has the molecular formula C36H37ClF3N3O3 and a molecular weight of 652.16 g/mol. Its IUPAC name is methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate
• PubChem CID: 67226724
• Molecular Formula: C36H37ClF3N3O3
• Molecular Weight: 652.16 g/mol
• Exact Mass: 651.25
• IUPAC Name: methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate
• SMILES: COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cc2cc[nH]c2cc1C(F)(F)F
• InChI: InChI=1S/C36H37ClF3N3O3/c1-35(2)12-10-25(29(21-35)23-4-6-26(37)7-5-23)22-42-14-16-43(17-15-42)27-8-9-28(34(44)45-3)32(19-27)46-33-18-24-11-13-41-31(24)20-30(33)36(38,39)40/h4-9,11,13,18-20,41H,10,12,14-17,21-22H2,1-3H3
• InChIKey: LHRHPEICVRXITM-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 57.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.16
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate?

The IUPAC name of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate (CID 67226724) is methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate.

What is the SMILES notation for methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate?

The canonical SMILES for methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cc2cc[nH]c2cc1C(F)(F)F.

What is the InChIKey of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate?

The InChIKey is LHRHPEICVRXITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClF3N3O3/c1-35(2)12-10-25(29(21-35)23-4-6-26(37)7-5-23)22-42-14-16-43(17-15-42)27-8-9-28(34(44)45-3)32(19-27)46-33-18-24-11-13-41-31(24)20-30(33)36(38,39)40/h4-9,11,13,18-20,41H,10,12,14-17,21-22H2,1-3H3.

What are the key properties of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate?

methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate has a molecular weight of 652.16 g/mol, XLogP of 9.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate is sourced from PubChem (CID 67226724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).