4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine

C27H29F2NOS — CID 11134191

IUPAC4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine
SMILESFc1ccc(C(OCCC2CCN(C/C=C/c3cccs3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H29F2NOS/c28-24-9-5-22(6-10-24)27(23-7-11-25(29)12-8-23)31-19-15-21-13-17-30(18-14-21)16-1-3-26-4-2-20-32-26/h1-12,20-21,27H,13-19H2/b3-1+
InChIKeyREFWYZSDWMHZTK-HNQUOIGGSA-N
MW453.60 g/mol
LogP6.95
Rot. Bonds9

About 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine

4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine (PubChem CID 11134191) has the molecular formula C27H29F2NOS and a molecular weight of 453.60 g/mol. Its IUPAC name is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine.

Molecular Properties

Compound Name4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine
PubChem CID11134191
Molecular FormulaC27H29F2NOS
Molecular Weight453.60 g/mol
Exact Mass453.19
IUPAC Name4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine
SMILESFc1ccc(C(OCCC2CCN(C/C=C/c3cccs3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H29F2NOS/c28-24-9-5-22(6-10-24)27(23-7-11-25(29)12-8-23)31-19-15-21-13-17-30(18-14-21)16-1-3-26-4-2-20-32-26/h1-12,20-21,27H,13-19H2/b3-1+
InChIKeyREFWYZSDWMHZTK-HNQUOIGGSA-N
XLogP6.95
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine?
The IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine (CID 11134191) is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine.
What is the SMILES notation for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine?
The canonical SMILES for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine is Fc1ccc(C(OCCC2CCN(C/C=C/c3cccs3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine?
The InChIKey is REFWYZSDWMHZTK-HNQUOIGGSA-N. The full InChI is InChI=1S/C27H29F2NOS/c28-24-9-5-22(6-10-24)27(23-7-11-25(29)12-8-23)31-19-15-21-13-17-30(18-14-21)16-1-3-26-4-2-20-32-26/h1-12,20-21,27H,13-19H2/b3-1+.
What are the key properties of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine?
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine has a molecular weight of 453.60 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine is sourced from PubChem (CID 11134191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).