4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine

C27H27F4NO — CID 58993583

IUPAC4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine
SMILESCN1CCC(COCc2cc(-c3cccc(F)c3)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C27H27F4NO/c1-32-12-10-26(11-13-32,23-7-3-2-4-8-23)19-33-18-20-14-22(16-24(15-20)27(29,30)31)21-6-5-9-25(28)17-21/h2-9,14-17H,10-13,18-19H2,1H3
InChIKeyHXZOPIWMBJBKOU-UHFFFAOYSA-N
MW457.51 g/mol
LogP6.69
Rot. Bonds6

About 4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine

4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine (PubChem CID 58993583) has the molecular formula C27H27F4NO and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine.

Molecular Properties

Compound Name4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine
PubChem CID58993583
Molecular FormulaC27H27F4NO
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine
SMILESCN1CCC(COCc2cc(-c3cccc(F)c3)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C27H27F4NO/c1-32-12-10-26(11-13-32,23-7-3-2-4-8-23)19-33-18-20-14-22(16-24(15-20)27(29,30)31)21-6-5-9-25(28)17-21/h2-9,14-17H,10-13,18-19H2,1H3
InChIKeyHXZOPIWMBJBKOU-UHFFFAOYSA-N
XLogP6.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine?
The IUPAC name of 4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine (CID 58993583) is 4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine.
What is the SMILES notation for 4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine?
The canonical SMILES for 4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine is CN1CCC(COCc2cc(-c3cccc(F)c3)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of 4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine?
The InChIKey is HXZOPIWMBJBKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4NO/c1-32-12-10-26(11-13-32,23-7-3-2-4-8-23)19-33-18-20-14-22(16-24(15-20)27(29,30)31)21-6-5-9-25(28)17-21/h2-9,14-17H,10-13,18-19H2,1H3.
What are the key properties of 4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine?
4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine has a molecular weight of 457.51 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine is sourced from PubChem (CID 58993583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).