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

C29H34BrFN2OS — CID 20694349

IUPAC1-[[1-[(4-bromophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
SMILESFc1ccc(COCC2CCN(CC3CN(Cc4ccc(Br)cc4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H34BrFN2OS/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
InChIKeyOURSUAKHVQSVJE-UHFFFAOYSA-N
MW557.57 g/mol
LogP6.79
Rot. Bonds9

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

1-[[1-[(4-bromophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine (PubChem CID 20694349) has the molecular formula C29H34BrFN2OS and a molecular weight of 557.57 g/mol. Its IUPAC name is 1-[[1-[(4-bromophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine.

Molecular Properties

Compound Name1-[[1-[(4-bromophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
PubChem CID20694349
Molecular FormulaC29H34BrFN2OS
Molecular Weight557.57 g/mol
Exact Mass556.16
IUPAC Name1-[[1-[(4-bromophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
SMILESFc1ccc(COCC2CCN(CC3CN(Cc4ccc(Br)cc4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H34BrFN2OS/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
InChIKeyOURSUAKHVQSVJE-UHFFFAOYSA-N
XLogP6.79
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-bromophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The IUPAC name of 1-[[1-[(4-bromophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine (CID 20694349) is 1-[[1-[(4-bromophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine.
What is the SMILES notation for 1-[[1-[(4-bromophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The canonical SMILES for 1-[[1-[(4-bromophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine is Fc1ccc(COCC2CCN(CC3CN(Cc4ccc(Br)cc4)CC3c3ccsc3)CC2)cc1.
What is the InChIKey of 1-[[1-[(4-bromophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The InChIKey is OURSUAKHVQSVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrFN2OS/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-bromophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
1-[[1-[(4-bromophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine has a molecular weight of 557.57 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-bromophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine is sourced from PubChem (CID 20694349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).