1-[1-[2-(2,2-difluoroethyl)phenyl]ethenyl]-4-ethyl-4-[[2-(propan-2-yloxymethyl)phenyl]methyl]piperidine

C28H37F2NO — CID 130371426

IUPAC1-[1-[2-(2,2-difluoroethyl)phenyl]ethenyl]-4-ethyl-4-[[2-(propan-2-yloxymethyl)phenyl]methyl]piperidine
SMILESC=C(c1ccccc1CC(F)F)N1CCC(CC)(Cc2ccccc2COC(C)C)CC1
InChIInChI=1S/C28H37F2NO/c1-5-28(19-24-11-6-7-12-25(24)20-32-21(2)3)14-16-31(17-15-28)22(4)26-13-9-8-10-23(26)18-27(29)30/h6-13,21,27H,4-5,14-20H2,1-3H3
InChIKeyZTJVLLBWHPTPKM-UHFFFAOYSA-N
MW441.61 g/mol
LogP7.12
Rot. Bonds10

About 1-[1-[2-(2,2-difluoroethyl)phenyl]ethenyl]-4-ethyl-4-[[2-(propan-2-yloxymethyl)phenyl]methyl]piperidine

1-[1-[2-(2,2-difluoroethyl)phenyl]ethenyl]-4-ethyl-4-[[2-(propan-2-yloxymethyl)phenyl]methyl]piperidine (PubChem CID 130371426) has the molecular formula C28H37F2NO and a molecular weight of 441.61 g/mol. Its IUPAC name is 1-[1-[2-(2,2-difluoroethyl)phenyl]ethenyl]-4-ethyl-4-[[2-(propan-2-yloxymethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[1-[2-(2,2-difluoroethyl)phenyl]ethenyl]-4-ethyl-4-[[2-(propan-2-yloxymethyl)phenyl]methyl]piperidine
PubChem CID130371426
Molecular FormulaC28H37F2NO
Molecular Weight441.61 g/mol
Exact Mass441.28
IUPAC Name1-[1-[2-(2,2-difluoroethyl)phenyl]ethenyl]-4-ethyl-4-[[2-(propan-2-yloxymethyl)phenyl]methyl]piperidine
SMILESC=C(c1ccccc1CC(F)F)N1CCC(CC)(Cc2ccccc2COC(C)C)CC1
InChIInChI=1S/C28H37F2NO/c1-5-28(19-24-11-6-7-12-25(24)20-32-21(2)3)14-16-31(17-15-28)22(4)26-13-9-8-10-23(26)18-27(29)30/h6-13,21,27H,4-5,14-20H2,1-3H3
InChIKeyZTJVLLBWHPTPKM-UHFFFAOYSA-N
XLogP7.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2,2-difluoroethyl)phenyl]ethenyl]-4-ethyl-4-[[2-(propan-2-yloxymethyl)phenyl]methyl]piperidine?
The IUPAC name of 1-[1-[2-(2,2-difluoroethyl)phenyl]ethenyl]-4-ethyl-4-[[2-(propan-2-yloxymethyl)phenyl]methyl]piperidine (CID 130371426) is 1-[1-[2-(2,2-difluoroethyl)phenyl]ethenyl]-4-ethyl-4-[[2-(propan-2-yloxymethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 1-[1-[2-(2,2-difluoroethyl)phenyl]ethenyl]-4-ethyl-4-[[2-(propan-2-yloxymethyl)phenyl]methyl]piperidine?
The canonical SMILES for 1-[1-[2-(2,2-difluoroethyl)phenyl]ethenyl]-4-ethyl-4-[[2-(propan-2-yloxymethyl)phenyl]methyl]piperidine is C=C(c1ccccc1CC(F)F)N1CCC(CC)(Cc2ccccc2COC(C)C)CC1.
What is the InChIKey of 1-[1-[2-(2,2-difluoroethyl)phenyl]ethenyl]-4-ethyl-4-[[2-(propan-2-yloxymethyl)phenyl]methyl]piperidine?
The InChIKey is ZTJVLLBWHPTPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2NO/c1-5-28(19-24-11-6-7-12-25(24)20-32-21(2)3)14-16-31(17-15-28)22(4)26-13-9-8-10-23(26)18-27(29)30/h6-13,21,27H,4-5,14-20H2,1-3H3.
What are the key properties of 1-[1-[2-(2,2-difluoroethyl)phenyl]ethenyl]-4-ethyl-4-[[2-(propan-2-yloxymethyl)phenyl]methyl]piperidine?
1-[1-[2-(2,2-difluoroethyl)phenyl]ethenyl]-4-ethyl-4-[[2-(propan-2-yloxymethyl)phenyl]methyl]piperidine has a molecular weight of 441.61 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,2-difluoroethyl)phenyl]ethenyl]-4-ethyl-4-[[2-(propan-2-yloxymethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 130371426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).