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

C29H34ClFN2OS — CID 20694347

IUPAC1-[[1-[(3-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
SMILESFc1ccc(COCC2CCN(CC3CN(Cc4cccc(Cl)c4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H34ClFN2OS/c30-27-3-1-2-24(14-27)15-33-17-26(29(18-33)25-10-13-35-21-25)16-32-11-8-23(9-12-32)20-34-19-22-4-6-28(31)7-5-22/h1-7,10,13-14,21,23,26,29H,8-9,11-12,15-20H2
InChIKeyBALAOXOCARMLEK-UHFFFAOYSA-N
MW513.12 g/mol
LogP6.68
Rot. Bonds9

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

1-[[1-[(3-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine (PubChem CID 20694347) has the molecular formula C29H34ClFN2OS and a molecular weight of 513.12 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine.

Molecular Properties

Compound Name1-[[1-[(3-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
PubChem CID20694347
Molecular FormulaC29H34ClFN2OS
Molecular Weight513.12 g/mol
Exact Mass512.21
IUPAC Name1-[[1-[(3-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
SMILESFc1ccc(COCC2CCN(CC3CN(Cc4cccc(Cl)c4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H34ClFN2OS/c30-27-3-1-2-24(14-27)15-33-17-26(29(18-33)25-10-13-35-21-25)16-32-11-8-23(9-12-32)20-34-19-22-4-6-28(31)7-5-22/h1-7,10,13-14,21,23,26,29H,8-9,11-12,15-20H2
InChIKeyBALAOXOCARMLEK-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

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Related Compounds

1-[[1-[(2,4-Dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
CID 18364842
1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
CID 20694287
1-[[1-[(2,5-Dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
CID 20694336
1-[[1-[(2-Chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
CID 20694338
1-[[1-[(3,4-Dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
CID 20694341
1-[[1-[(3,5-Dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
CID 20694345
1-[[1-[(4-Bromophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
CID 20694349
1-[[1-[(4-Chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
CID 20694351
1-[(1-Benzyl-4-thiophen-3-ylpyrrolidin-3-yl)methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
CID 20694367
(2-Chlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694409
(3,5-Dichlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694460
(3-Chlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694464

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine (CID 20694347) is 1-[[1-[(3-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine.
What is the SMILES notation for 1-[[1-[(3-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine is Fc1ccc(COCC2CCN(CC3CN(Cc4cccc(Cl)c4)CC3c3ccsc3)CC2)cc1.
What is the InChIKey of 1-[[1-[(3-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The InChIKey is BALAOXOCARMLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN2OS/c30-27-3-1-2-24(14-27)15-33-17-26(29(18-33)25-10-13-35-21-25)16-32-11-8-23(9-12-32)20-34-19-22-4-6-28(31)7-5-22/h1-7,10,13-14,21,23,26,29H,8-9,11-12,15-20H2.
What are the key properties of 1-[[1-[(3-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
1-[[1-[(3-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-[(3-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine is sourced from PubChem (CID 20694347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).