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

C29H32Cl4N2OS — CID 18364764

IUPAC4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
SMILESClc1ccc(COCC2CCN(CC3CN(Cc4ccc(Cl)cc4Cl)CC3c3ccsc3)CC2)c(Cl)c1
InChIInChI=1S/C29H32Cl4N2OS/c30-25-3-1-21(28(32)11-25)13-35-15-24(27(16-35)23-7-10-37-19-23)14-34-8-5-20(6-9-34)17-36-18-22-2-4-26(31)12-29(22)33/h1-4,7,10-12,19-20,24,27H,5-6,8-9,13-18H2
InChIKeyNWMXTSCHYCRHIQ-UHFFFAOYSA-N
MW598.47 g/mol
LogP8.51
Rot. Bonds9

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

4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine (PubChem CID 18364764) has the molecular formula C29H32Cl4N2OS and a molecular weight of 598.47 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
PubChem CID18364764
Molecular FormulaC29H32Cl4N2OS
Molecular Weight598.47 g/mol
Exact Mass596.10
IUPAC Name4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
SMILESClc1ccc(COCC2CCN(CC3CN(Cc4ccc(Cl)cc4Cl)CC3c3ccsc3)CC2)c(Cl)c1
InChIInChI=1S/C29H32Cl4N2OS/c30-25-3-1-21(28(32)11-25)13-35-15-24(27(16-35)23-7-10-37-19-23)14-34-8-5-20(6-9-34)17-36-18-22-2-4-26(31)12-29(22)33/h1-4,7,10-12,19-20,24,27H,5-6,8-9,13-18H2
InChIKeyNWMXTSCHYCRHIQ-UHFFFAOYSA-N
XLogP8.51
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.47
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 20694277
1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine
CID 10207684
1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-methoxypentyl)piperidine
CID 10118310
1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol
CID 10118200
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine
CID 70116945
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine
CID 70210983
(2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol
CID 70114666
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine
CID 70118280
3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol
CID 18423435
1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
CID 20694351
1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine
CID 20694284
1-[[1-[(3-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
CID 20694347

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine?
The IUPAC name of 4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine (CID 18364764) is 4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine is Clc1ccc(COCC2CCN(CC3CN(Cc4ccc(Cl)cc4Cl)CC3c3ccsc3)CC2)c(Cl)c1.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine?
The InChIKey is NWMXTSCHYCRHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl4N2OS/c30-25-3-1-21(28(32)11-25)13-35-15-24(27(16-35)23-7-10-37-19-23)14-34-8-5-20(6-9-34)17-36-18-22-2-4-26(31)12-29(22)33/h1-4,7,10-12,19-20,24,27H,5-6,8-9,13-18H2.
What are the key properties of 4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine?
4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[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-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine is sourced from PubChem (CID 18364764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).