[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C24H27F3N2O2 — CID 58211246

IUPAC[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc(COc3cccc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C24H27F3N2O2/c1-22(2)11-18-12-23(3,14-22)15-29(18)21(30)20-9-5-7-17(28-20)13-31-19-8-4-6-16(10-19)24(25,26)27/h4-10,18H,11-15H2,1-3H3/t18-,23-/m1/s1
InChIKeyACPHYKDYFCHWLU-WZONZLPQSA-N
MW432.49 g/mol
LogP5.72
Rot. Bonds4

About [6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 58211246) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is [6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID58211246
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc(COc3cccc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C24H27F3N2O2/c1-22(2)11-18-12-23(3,14-22)15-29(18)21(30)20-9-5-7-17(28-20)13-31-19-8-4-6-16(10-19)24(25,26)27/h4-10,18H,11-15H2,1-3H3/t18-,23-/m1/s1
InChIKeyACPHYKDYFCHWLU-WZONZLPQSA-N
XLogP5.72
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 58211246) is [6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc(COc3cccc(C(F)(F)F)c3)n2)C1.
What is the InChIKey of [6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is ACPHYKDYFCHWLU-WZONZLPQSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c1-22(2)11-18-12-23(3,14-22)15-29(18)21(30)20-9-5-7-17(28-20)13-31-19-8-4-6-16(10-19)24(25,26)27/h4-10,18H,11-15H2,1-3H3/t18-,23-/m1/s1.
What are the key properties of [6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 432.49 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 58211246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).