2-(4-prop-1-en-2-ylphenyl)-5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]pyridine

C27H33F3N2 — CID 138673024

IUPAC2-(4-prop-1-en-2-ylphenyl)-5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]pyridine
SMILESC=C(C)c1ccc(-c2ccc(CCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1
InChIInChI=1S/C27H33F3N2/c1-20(2)23-7-9-24(10-8-23)25-11-6-22(18-31-25)5-4-21-12-16-32(17-13-21)19-26(14-3-15-26)27(28,29)30/h6-11,18,21H,1,3-5,12-17,19H2,2H3
InChIKeyGBZMZTPVFRECSC-UHFFFAOYSA-N
MW442.57 g/mol
LogP7.16
Rot. Bonds7

About 2-(4-prop-1-en-2-ylphenyl)-5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]pyridine

2-(4-prop-1-en-2-ylphenyl)-5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]pyridine (PubChem CID 138673024) has the molecular formula C27H33F3N2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-(4-prop-1-en-2-ylphenyl)-5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]pyridine.

Molecular Properties

Compound Name2-(4-prop-1-en-2-ylphenyl)-5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]pyridine
PubChem CID138673024
Molecular FormulaC27H33F3N2
Molecular Weight442.57 g/mol
Exact Mass442.26
IUPAC Name2-(4-prop-1-en-2-ylphenyl)-5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]pyridine
SMILESC=C(C)c1ccc(-c2ccc(CCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1
InChIInChI=1S/C27H33F3N2/c1-20(2)23-7-9-24(10-8-23)25-11-6-22(18-31-25)5-4-21-12-16-32(17-13-21)19-26(14-3-15-26)27(28,29)30/h6-11,18,21H,1,3-5,12-17,19H2,2H3
InChIKeyGBZMZTPVFRECSC-UHFFFAOYSA-N
XLogP7.16
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-prop-1-en-2-ylphenyl)-5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]pyridine?
The IUPAC name of 2-(4-prop-1-en-2-ylphenyl)-5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]pyridine (CID 138673024) is 2-(4-prop-1-en-2-ylphenyl)-5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]pyridine.
What is the SMILES notation for 2-(4-prop-1-en-2-ylphenyl)-5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]pyridine?
The canonical SMILES for 2-(4-prop-1-en-2-ylphenyl)-5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]pyridine is C=C(C)c1ccc(-c2ccc(CCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1.
What is the InChIKey of 2-(4-prop-1-en-2-ylphenyl)-5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]pyridine?
The InChIKey is GBZMZTPVFRECSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2/c1-20(2)23-7-9-24(10-8-23)25-11-6-22(18-31-25)5-4-21-12-16-32(17-13-21)19-26(14-3-15-26)27(28,29)30/h6-11,18,21H,1,3-5,12-17,19H2,2H3.
What are the key properties of 2-(4-prop-1-en-2-ylphenyl)-5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]pyridine?
2-(4-prop-1-en-2-ylphenyl)-5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]pyridine has a molecular weight of 442.57 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-prop-1-en-2-ylphenyl)-5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]pyridine is sourced from PubChem (CID 138673024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).