1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine

C29H35FN2OS — CID 142015455

IUPAC1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine
SMILESFc1ccc(OCCC2CCN(C[C@@H]3CN(Cc4ccccc4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H35FN2OS/c30-27-6-8-28(9-7-27)33-16-12-23-10-14-31(15-11-23)19-26-20-32(18-24-4-2-1-3-5-24)21-29(26)25-13-17-34-22-25/h1-9,13,17,22-23,26,29H,10-12,14-16,18-21H2/t26-,29?/m1/s1
InChIKeyNIHSOCHZIXABME-QZWVJJBASA-N
MW478.68 g/mol
LogP6.28
Rot. Bonds9

About 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine

1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine (PubChem CID 142015455) has the molecular formula C29H35FN2OS and a molecular weight of 478.68 g/mol. Its IUPAC name is 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine.

Molecular Properties

Compound Name1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine
PubChem CID142015455
Molecular FormulaC29H35FN2OS
Molecular Weight478.68 g/mol
Exact Mass478.25
IUPAC Name1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine
SMILESFc1ccc(OCCC2CCN(C[C@@H]3CN(Cc4ccccc4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H35FN2OS/c30-27-6-8-28(9-7-27)33-16-12-23-10-14-31(15-11-23)19-26-20-32(18-24-4-2-1-3-5-24)21-29(26)25-13-17-34-22-25/h1-9,13,17,22-23,26,29H,10-12,14-16,18-21H2/t26-,29?/m1/s1
InChIKeyNIHSOCHZIXABME-QZWVJJBASA-N
XLogP6.28
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 ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine?
The IUPAC name of 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine (CID 142015455) is 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine.
What is the SMILES notation for 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine?
The canonical SMILES for 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine is Fc1ccc(OCCC2CCN(C[C@@H]3CN(Cc4ccccc4)CC3c3ccsc3)CC2)cc1.
What is the InChIKey of 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine?
The InChIKey is NIHSOCHZIXABME-QZWVJJBASA-N. The full InChI is InChI=1S/C29H35FN2OS/c30-27-6-8-28(9-7-27)33-16-12-23-10-14-31(15-11-23)19-26-20-32(18-24-4-2-1-3-5-24)21-29(26)25-13-17-34-22-25/h1-9,13,17,22-23,26,29H,10-12,14-16,18-21H2/t26-,29?/m1/s1.
What are the key properties of 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine?
1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine has a molecular weight of 478.68 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine is sourced from PubChem (CID 142015455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).