2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine

C24H29F3N2O — CID 129158559

IUPAC2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESFC(F)(F)c1cccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C24H29F3N2O/c25-24(26,27)20-7-5-6-19(16-20)17-28-14-11-22(21-8-1-4-13-29-21)12-15-30-23(18-22)9-2-3-10-23/h1,4-8,13,16,28H,2-3,9-12,14-15,17-18H2/t22-/m1/s1
InChIKeyJTGPPKNPUFOTGW-JOCHJYFZSA-N
MW418.50 g/mol
LogP5.64
Rot. Bonds6

About 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine

2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 129158559) has the molecular formula C24H29F3N2O and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID129158559
Molecular FormulaC24H29F3N2O
Molecular Weight418.50 g/mol
Exact Mass418.22
IUPAC Name2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESFC(F)(F)c1cccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C24H29F3N2O/c25-24(26,27)20-7-5-6-19(16-20)17-28-14-11-22(21-8-1-4-13-29-21)12-15-30-23(18-22)9-2-3-10-23/h1,4-8,13,16,28H,2-3,9-12,14-15,17-18H2/t22-/m1/s1
InChIKeyJTGPPKNPUFOTGW-JOCHJYFZSA-N
XLogP5.64
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
CID 129158750
N-[(3-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 142746692
2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine
CID 77476324
2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 134303897
N-[(2,6-difluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 129158672
N-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
CID 165391126
N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 72712365
N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 77476233
N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 123264481
2-(3-methylphenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine
CID 77476200
N-(pyrazin-2-ylmethyl)-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 77476252
N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 72712591

Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine (CID 129158559) is 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine is FC(F)(F)c1cccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1.
What is the InChIKey of 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is JTGPPKNPUFOTGW-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H29F3N2O/c25-24(26,27)20-7-5-6-19(16-20)17-28-14-11-22(21-8-1-4-13-29-21)12-15-30-23(18-22)9-2-3-10-23/h1,4-8,13,16,28H,2-3,9-12,14-15,17-18H2/t22-/m1/s1.
What are the key properties of 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine?
2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 418.50 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 129158559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).