1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine

C29H34ClFN2OS — CID 20694351

IUPAC1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
SMILESFc1ccc(COCC2CCN(CC3CN(Cc4ccc(Cl)cc4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H34ClFN2OS/c30-27-5-1-22(2-6-27)15-33-17-26(29(18-33)25-11-14-35-21-25)16-32-12-9-24(10-13-32)20-34-19-23-3-7-28(31)8-4-23/h1-8,11,14,21,24,26,29H,9-10,12-13,15-20H2
InChIKeyCPTJANZMFLVLBU-UHFFFAOYSA-N
MW513.12 g/mol
LogP6.68
Rot. Bonds9

About 1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine

1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine (PubChem CID 20694351) has the molecular formula C29H34ClFN2OS and a molecular weight of 513.12 g/mol. Its IUPAC name is 1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine.

Molecular Properties

Compound Name1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
PubChem CID20694351
Molecular FormulaC29H34ClFN2OS
Molecular Weight513.12 g/mol
Exact Mass512.21
IUPAC Name1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
SMILESFc1ccc(COCC2CCN(CC3CN(Cc4ccc(Cl)cc4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H34ClFN2OS/c30-27-5-1-22(2-6-27)15-33-17-26(29(18-33)25-11-14-35-21-25)16-32-12-9-24(10-13-32)20-34-19-23-3-7-28(31)8-4-23/h1-8,11,14,21,24,26,29H,9-10,12-13,15-20H2
InChIKeyCPTJANZMFLVLBU-UHFFFAOYSA-N
XLogP6.68
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.12
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[1-[(3-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
CID 20694347
1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine
CID 142015330
4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 20694277
4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 18364764
1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine
CID 142015423
1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine
CID 142015455
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine
CID 70210983
4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 18364771
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-[[(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-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine
CID 70116945

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The IUPAC name of 1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine (CID 20694351) is 1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine.
What is the SMILES notation for 1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The canonical SMILES for 1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine is Fc1ccc(COCC2CCN(CC3CN(Cc4ccc(Cl)cc4)CC3c3ccsc3)CC2)cc1.
What is the InChIKey of 1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The InChIKey is CPTJANZMFLVLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN2OS/c30-27-5-1-22(2-6-27)15-33-17-26(29(18-33)25-11-14-35-21-25)16-32-12-9-24(10-13-32)20-34-19-23-3-7-28(31)8-4-23/h1-8,11,14,21,24,26,29H,9-10,12-13,15-20H2.
What are the key properties of 1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine has a molecular weight of 513.12 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine is sourced from PubChem (CID 20694351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).