4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine

C29H32Cl4N2OS — CID 20694277

About 4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine

4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine (PubChem CID 20694277) has the molecular formula C29H32Cl4N2OS and a molecular weight of 598.47 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine.

Molecular Properties

• Compound Name: 4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
• PubChem CID: 20694277
• Molecular Formula: C29H32Cl4N2OS
• Molecular Weight: 598.47 g/mol
• Exact Mass: 596.10
• IUPAC Name: 4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
• SMILES: Clc1ccc(CN2C[C@H](CN3CCC(COCc4ccc(Cl)c(Cl)c4)CC3)[C@@H](c3ccsc3)C2)c(Cl)c1
• InChI: InChI=1S/C29H32Cl4N2OS/c30-25-3-2-22(28(32)12-25)13-35-15-24(26(16-35)23-7-10-37-19-23)14-34-8-5-20(6-9-34)17-36-18-21-1-4-27(31)29(33)11-21/h1-4,7,10-12,19-20,24,26H,5-6,8-9,13-18H2/t24-,26+/m0/s1
• InChIKey: ATSVQMSZJZTSPH-AZGAKELHSA-N
• XLogP: 8.51
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.47
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine?

The IUPAC name of 4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine (CID 20694277) is 4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine.

What is the SMILES notation for 4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine?

The canonical SMILES for 4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine is Clc1ccc(CN2C[C@H](CN3CCC(COCc4ccc(Cl)c(Cl)c4)CC3)[C@@H](c3ccsc3)C2)c(Cl)c1.

What is the InChIKey of 4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine?

The InChIKey is ATSVQMSZJZTSPH-AZGAKELHSA-N. The full InChI is InChI=1S/C29H32Cl4N2OS/c30-25-3-2-22(28(32)12-25)13-35-15-24(26(16-35)23-7-10-37-19-23)14-34-8-5-20(6-9-34)17-36-18-21-1-4-27(31)29(33)11-21/h1-4,7,10-12,19-20,24,26H,5-6,8-9,13-18H2/t24-,26+/m0/s1.

What are the key properties of 4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine?

4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine has a molecular weight of 598.47 g/mol, XLogP of 8.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine is sourced from PubChem (CID 20694277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).