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

C28H30F3NO3 — CID 143563810

IUPAC4-[[3-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESCOc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C28H30F3NO3/c1-33-25-9-8-21(17-26(25)34-2)22-14-20(15-24(16-22)28(29,30)31)18-35-19-27(10-12-32-13-11-27)23-6-4-3-5-7-23/h3-9,14-17,32H,10-13,18-19H2,1-2H3
InChIKeyHRWLKIHWOKQAQQ-UHFFFAOYSA-N
MW485.55 g/mol
LogP6.23
Rot. Bonds8

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

4-[[3-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (PubChem CID 143563810) has the molecular formula C28H30F3NO3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 4-[[3-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.

Molecular Properties

Compound Name4-[[3-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
PubChem CID143563810
Molecular FormulaC28H30F3NO3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name4-[[3-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESCOc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C28H30F3NO3/c1-33-25-9-8-21(17-26(25)34-2)22-14-20(15-24(16-22)28(29,30)31)18-35-19-27(10-12-32-13-11-27)23-6-4-3-5-7-23/h3-9,14-17,32H,10-13,18-19H2,1-2H3
InChIKeyHRWLKIHWOKQAQQ-UHFFFAOYSA-N
XLogP6.23
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The IUPAC name of 4-[[3-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (CID 143563810) is 4-[[3-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.
What is the SMILES notation for 4-[[3-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The canonical SMILES for 4-[[3-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is COc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 4-[[3-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The InChIKey is HRWLKIHWOKQAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO3/c1-33-25-9-8-21(17-26(25)34-2)22-14-20(15-24(16-22)28(29,30)31)18-35-19-27(10-12-32-13-11-27)23-6-4-3-5-7-23/h3-9,14-17,32H,10-13,18-19H2,1-2H3.
What are the key properties of 4-[[3-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
4-[[3-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine has a molecular weight of 485.55 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is sourced from PubChem (CID 143563810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).