2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine

C25H28F6N2O — CID 88932750

IUPAC2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
SMILESFC(F)(F)c1ccc([C@]2(CCNCc3cnccc3C(F)(F)F)CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C25H28F6N2O/c26-24(27,28)20-5-3-19(4-6-20)22(11-14-34-23(17-22)8-1-2-9-23)10-13-33-16-18-15-32-12-7-21(18)25(29,30)31/h3-7,12,15,33H,1-2,8-11,13-14,16-17H2/t22-/m1/s1
InChIKeySDCOTFYGPLOPJI-JOCHJYFZSA-N
MW486.50 g/mol
LogP6.66
Rot. Bonds6

About 2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine

2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine (PubChem CID 88932750) has the molecular formula C25H28F6N2O and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound Name2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
PubChem CID88932750
Molecular FormulaC25H28F6N2O
Molecular Weight486.50 g/mol
Exact Mass486.21
IUPAC Name2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
SMILESFC(F)(F)c1ccc([C@]2(CCNCc3cnccc3C(F)(F)F)CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C25H28F6N2O/c26-24(27,28)20-5-3-19(4-6-20)22(11-14-34-23(17-22)8-1-2-9-23)10-13-33-16-18-15-32-12-7-21(18)25(29,30)31/h3-7,12,15,33H,1-2,8-11,13-14,16-17H2/t22-/m1/s1
InChIKeySDCOTFYGPLOPJI-JOCHJYFZSA-N
XLogP6.66
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 56.66
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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Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine?
The IUPAC name of 2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine (CID 88932750) is 2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for 2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for 2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine is FC(F)(F)c1ccc([C@]2(CCNCc3cnccc3C(F)(F)F)CCOC3(CCCC3)C2)cc1.
What is the InChIKey of 2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine?
The InChIKey is SDCOTFYGPLOPJI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28F6N2O/c26-24(27,28)20-5-3-19(4-6-20)22(11-14-34-23(17-22)8-1-2-9-23)10-13-33-16-18-15-32-12-7-21(18)25(29,30)31/h3-7,12,15,33H,1-2,8-11,13-14,16-17H2/t22-/m1/s1.
What are the key properties of 2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine?
2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine has a molecular weight of 486.50 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 88932750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).