2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine

C23H28F3N3O — CID 77476324

IUPAC2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine
SMILESFC(F)(F)c1ccc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C23H28F3N3O/c24-23(25,26)18-6-7-19(29-15-18)16-27-13-10-21(20-5-1-4-12-28-20)11-14-30-22(17-21)8-2-3-9-22/h1,4-7,12,15,27H,2-3,8-11,13-14,16-17H2
InChIKeyRTTUCZLLYDQZTM-UHFFFAOYSA-N
MW419.49 g/mol
LogP5.04
Rot. Bonds6

About 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine

2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine (PubChem CID 77476324) has the molecular formula C23H28F3N3O and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine
PubChem CID77476324
Molecular FormulaC23H28F3N3O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine
SMILESFC(F)(F)c1ccc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C23H28F3N3O/c24-23(25,26)18-6-7-19(29-15-18)16-27-13-10-21(20-5-1-4-12-28-20)11-14-30-22(17-21)8-2-3-9-22/h1,4-7,12,15,27H,2-3,8-11,13-14,16-17H2
InChIKeyRTTUCZLLYDQZTM-UHFFFAOYSA-N
XLogP5.04
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine?
The IUPAC name of 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine (CID 77476324) is 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine.
What is the SMILES notation for 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine?
The canonical SMILES for 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine is FC(F)(F)c1ccc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)nc1.
What is the InChIKey of 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine?
The InChIKey is RTTUCZLLYDQZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O/c24-23(25,26)18-6-7-19(29-15-18)16-27-13-10-21(20-5-1-4-12-28-20)11-14-30-22(17-21)8-2-3-9-22/h1,4-7,12,15,27H,2-3,8-11,13-14,16-17H2.
What are the key properties of 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine?
2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine has a molecular weight of 419.49 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 77476324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).