2-(2,6-dichlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid

C24H29Cl2F3N2O3 — CID 44535999

About 2-(2,6-dichlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid

2-(2,6-dichlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44535999) has the molecular formula C24H29Cl2F3N2O3 and a molecular weight of 521.41 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(2,6-dichlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44535999
• Molecular Formula: C24H29Cl2F3N2O3
• Molecular Weight: 521.41 g/mol
• Exact Mass: 520.15
• IUPAC Name: 2-(2,6-dichlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CN2CCC(CNCCc3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H28Cl2N2O.C2HF3O2/c1-27-19-7-5-18(6-8-19)16-26-13-10-17(11-14-26)15-25-12-9-20-21(23)3-2-4-22(20)24;3-2(4,5)1(6)7/h2-8,17,25H,9-16H2,1H3;(H,6,7)
• InChIKey: FGPBXRFYMOONRP-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
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 2-(2,6-dichlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(2,6-dichlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid (CID 44535999) is 2-(2,6-dichlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(2,6-dichlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(2,6-dichlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC(CNCCc3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(2,6-dichlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid?

The InChIKey is FGPBXRFYMOONRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2O.C2HF3O2/c1-27-19-7-5-18(6-8-19)16-26-13-10-17(11-14-26)15-25-12-9-20-21(23)3-2-4-22(20)24;3-2(4,5)1(6)7/h2-8,17,25H,9-16H2,1H3;(H,6,7).

What are the key properties of 2-(2,6-dichlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid?

2-(2,6-dichlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 521.41 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dichlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).