[1-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate

C32H30Cl2F3N3O3 — CID 69076818

About [1-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate

[1-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 69076818) has the molecular formula C32H30Cl2F3N3O3 and a molecular weight of 632.51 g/mol. Its IUPAC name is [1-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69076818
• Molecular Formula: C32H30Cl2F3N3O3
• Molecular Weight: 632.51 g/mol
• Exact Mass: 631.16
• IUPAC Name: [1-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: CN(C)C(=O)C(OC(=O)C(F)(F)F)n1c(-c2ccccc2)c(CN2CCC(c3c(Cl)cccc3Cl)CC2)c2ccccc21
• InChI: InChI=1S/C32H30Cl2F3N3O3/c1-38(2)29(41)30(43-31(42)32(35,36)37)40-26-14-7-6-11-22(26)23(28(40)21-9-4-3-5-10-21)19-39-17-15-20(16-18-39)27-24(33)12-8-13-25(27)34/h3-14,20,30H,15-19H2,1-2H3
• InChIKey: HCZJLQAAIHLJFD-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 54.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.51
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 69076818) is [1-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate is CN(C)C(=O)C(OC(=O)C(F)(F)F)n1c(-c2ccccc2)c(CN2CCC(c3c(Cl)cccc3Cl)CC2)c2ccccc21.

What is the InChIKey of [1-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is HCZJLQAAIHLJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2F3N3O3/c1-38(2)29(41)30(43-31(42)32(35,36)37)40-26-14-7-6-11-22(26)23(28(40)21-9-4-3-5-10-21)19-39-17-15-20(16-18-39)27-24(33)12-8-13-25(27)34/h3-14,20,30H,15-19H2,1-2H3.

What are the key properties of [1-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?

[1-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 632.51 g/mol, XLogP of 7.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69076818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).