3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine

C24H28F3NO2 — CID 19751316

IUPAC3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
SMILESC=CCc1ccc(OCC2CN(C)CCC2c2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C24H28F3NO2/c1-4-6-17-9-10-22(23(13-17)29-3)30-16-19-15-28(2)12-11-21(19)18-7-5-8-20(14-18)24(25,26)27/h4-5,7-10,13-14,19,21H,1,6,11-12,15-16H2,2-3H3
InChIKeyNGEBHCDRNQAEFD-UHFFFAOYSA-N
MW419.49 g/mol
LogP5.56
Rot. Bonds7

About 3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine

3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine (PubChem CID 19751316) has the molecular formula C24H28F3NO2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
PubChem CID19751316
Molecular FormulaC24H28F3NO2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
SMILESC=CCc1ccc(OCC2CN(C)CCC2c2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C24H28F3NO2/c1-4-6-17-9-10-22(23(13-17)29-3)30-16-19-15-28(2)12-11-21(19)18-7-5-8-20(14-18)24(25,26)27/h4-5,7-10,13-14,19,21H,1,6,11-12,15-16H2,2-3H3
InChIKeyNGEBHCDRNQAEFD-UHFFFAOYSA-N
XLogP5.56
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid
CID 67647141
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 67637810
2-(2-methoxy-4-prop-2-enylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 18084109
1-methyl-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine
CID 23184385
3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde
CID 117052352
1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 18722940
(3S)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-methylpiperidine
CID 2182848
(3S)-1-methyl-4-phenyl-3-[(2-phenylphenoxy)methyl]piperidine
CID 91340950
1-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N,N-dimethylazetidine-3-carboxamide
CID 176930406
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 78805308
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 134162390

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine (CID 19751316) is 3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine is C=CCc1ccc(OCC2CN(C)CCC2c2cccc(C(F)(F)F)c2)c(OC)c1.
What is the InChIKey of 3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine?
The InChIKey is NGEBHCDRNQAEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO2/c1-4-6-17-9-10-22(23(13-17)29-3)30-16-19-15-28(2)12-11-21(19)18-7-5-8-20(14-18)24(25,26)27/h4-5,7-10,13-14,19,21H,1,6,11-12,15-16H2,2-3H3.
What are the key properties of 3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine?
3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine has a molecular weight of 419.49 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 19751316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).