4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine

C31H33FN2S — CID 18364771

IUPAC4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
SMILESFc1ccc(C2CCN(CC3CN(Cc4cccc5ccccc45)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C31H33FN2S/c32-29-10-8-23(9-11-29)24-12-15-33(16-13-24)19-28-20-34(21-31(28)27-14-17-35-22-27)18-26-6-3-5-25-4-1-2-7-30(25)26/h1-11,14,17,22,24,28,31H,12-13,15-16,18-21H2
InChIKeyHYWKSVMZSHHCJV-UHFFFAOYSA-N
MW484.68 g/mol
LogP7.14
Rot. Bonds6

About 4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine

4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine (PubChem CID 18364771) has the molecular formula C31H33FN2S and a molecular weight of 484.68 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
PubChem CID18364771
Molecular FormulaC31H33FN2S
Molecular Weight484.68 g/mol
Exact Mass484.23
IUPAC Name4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
SMILESFc1ccc(C2CCN(CC3CN(Cc4cccc5ccccc45)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C31H33FN2S/c32-29-10-8-23(9-11-29)24-12-15-33(16-13-24)19-28-20-34(21-31(28)27-14-17-35-22-27)18-26-6-3-5-25-4-1-2-7-30(25)26/h1-11,14,17,22,24,28,31H,12-13,15-16,18-21H2
InChIKeyHYWKSVMZSHHCJV-UHFFFAOYSA-N
XLogP7.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine?
The IUPAC name of 4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine (CID 18364771) is 4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine?
The canonical SMILES for 4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine is Fc1ccc(C2CCN(CC3CN(Cc4cccc5ccccc45)CC3c3ccsc3)CC2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine?
The InChIKey is HYWKSVMZSHHCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2S/c32-29-10-8-23(9-11-29)24-12-15-33(16-13-24)19-28-20-34(21-31(28)27-14-17-35-22-27)18-26-6-3-5-25-4-1-2-7-30(25)26/h1-11,14,17,22,24,28,31H,12-13,15-16,18-21H2.
What are the key properties of 4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine?
4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine has a molecular weight of 484.68 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine is sourced from PubChem (CID 18364771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).