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

C29H35FN2OS — CID 20694367

IUPAC1-[(1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl)methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
SMILESFc1ccc(COCC2CCN(CC3CN(Cc4ccccc4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H35FN2OS/c30-28-8-6-24(7-9-28)20-33-21-25-10-13-31(14-11-25)17-27-18-32(16-23-4-2-1-3-5-23)19-29(27)26-12-15-34-22-26/h1-9,12,15,22,25,27,29H,10-11,13-14,16-21H2
InChIKeySIYNXIXSOFJBLI-UHFFFAOYSA-N
MW478.68 g/mol
LogP6.03
Rot. Bonds9

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

1-[(1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl)methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine (PubChem CID 20694367) has the molecular formula C29H35FN2OS and a molecular weight of 478.68 g/mol. Its IUPAC name is 1-[(1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl)methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine.

Molecular Properties

Compound Name1-[(1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl)methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
PubChem CID20694367
Molecular FormulaC29H35FN2OS
Molecular Weight478.68 g/mol
Exact Mass478.25
IUPAC Name1-[(1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl)methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
SMILESFc1ccc(COCC2CCN(CC3CN(Cc4ccccc4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H35FN2OS/c30-28-8-6-24(7-9-28)20-33-21-25-10-13-31(14-11-25)17-27-18-32(16-23-4-2-1-3-5-23)19-29(27)26-12-15-34-22-26/h1-9,12,15,22,25,27,29H,10-11,13-14,16-21H2
InChIKeySIYNXIXSOFJBLI-UHFFFAOYSA-N
XLogP6.03
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl)methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The IUPAC name of 1-[(1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl)methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine (CID 20694367) is 1-[(1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl)methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine.
What is the SMILES notation for 1-[(1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl)methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The canonical SMILES for 1-[(1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl)methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine is Fc1ccc(COCC2CCN(CC3CN(Cc4ccccc4)CC3c3ccsc3)CC2)cc1.
What is the InChIKey of 1-[(1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl)methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The InChIKey is SIYNXIXSOFJBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2OS/c30-28-8-6-24(7-9-28)20-33-21-25-10-13-31(14-11-25)17-27-18-32(16-23-4-2-1-3-5-23)19-29(27)26-12-15-34-22-26/h1-9,12,15,22,25,27,29H,10-11,13-14,16-21H2.
What are the key properties of 1-[(1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl)methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
1-[(1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl)methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine has a molecular weight of 478.68 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl)methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine is sourced from PubChem (CID 20694367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).