4-[[3-(4-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

C28H30F3NO2 — CID 58993517

IUPAC4-[[3-(4-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESCCOc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H30F3NO2/c1-2-34-26-10-8-22(9-11-26)23-16-21(17-25(18-23)28(29,30)31)19-33-20-27(12-14-32-15-13-27)24-6-4-3-5-7-24/h3-11,16-18,32H,2,12-15,19-20H2,1H3
InChIKeySLCQOYUIJVVPBF-UHFFFAOYSA-N
MW469.55 g/mol
LogP6.61
Rot. Bonds8

About 4-[[3-(4-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

4-[[3-(4-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (PubChem CID 58993517) has the molecular formula C28H30F3NO2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-[[3-(4-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.

Molecular Properties

Compound Name4-[[3-(4-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
PubChem CID58993517
Molecular FormulaC28H30F3NO2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name4-[[3-(4-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESCCOc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H30F3NO2/c1-2-34-26-10-8-22(9-11-26)23-16-21(17-25(18-23)28(29,30)31)19-33-20-27(12-14-32-15-13-27)24-6-4-3-5-7-24/h3-11,16-18,32H,2,12-15,19-20H2,1H3
InChIKeySLCQOYUIJVVPBF-UHFFFAOYSA-N
XLogP6.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The IUPAC name of 4-[[3-(4-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (CID 58993517) is 4-[[3-(4-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.
What is the SMILES notation for 4-[[3-(4-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The canonical SMILES for 4-[[3-(4-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is CCOc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[3-(4-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The InChIKey is SLCQOYUIJVVPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO2/c1-2-34-26-10-8-22(9-11-26)23-16-21(17-25(18-23)28(29,30)31)19-33-20-27(12-14-32-15-13-27)24-6-4-3-5-7-24/h3-11,16-18,32H,2,12-15,19-20H2,1H3.
What are the key properties of 4-[[3-(4-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
4-[[3-(4-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine has a molecular weight of 469.55 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is sourced from PubChem (CID 58993517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).