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

C25H31F3N2O — CID 77467078

IUPACN-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESFC(F)(F)c1cccc(CCNCCC2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C25H31F3N2O/c26-25(27,28)21-7-5-6-20(18-21)9-15-29-16-12-23(22-8-1-4-14-30-22)13-17-31-24(19-23)10-2-3-11-24/h1,4-8,14,18,29H,2-3,9-13,15-17,19H2
InChIKeyCTFPIOJSVSJPBW-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.68
Rot. Bonds7

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

N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 77467078) has the molecular formula C25H31F3N2O and a molecular weight of 432.53 g/mol. Its IUPAC name is N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID77467078
Molecular FormulaC25H31F3N2O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC NameN-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESFC(F)(F)c1cccc(CCNCCC2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C25H31F3N2O/c26-25(27,28)21-7-5-6-20(18-21)9-15-29-16-12-23(22-8-1-4-14-30-22)13-17-31-24(19-23)10-2-3-11-24/h1,4-8,14,18,29H,2-3,9-13,15-17,19H2
InChIKeyCTFPIOJSVSJPBW-UHFFFAOYSA-N
XLogP5.68
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.68
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 N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (CID 77467078) is N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is FC(F)(F)c1cccc(CCNCCC2(c3ccccn3)CCOC3(CCCC3)C2)c1.
What is the InChIKey of N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is CTFPIOJSVSJPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O/c26-25(27,28)21-7-5-6-20(18-21)9-15-29-16-12-23(22-8-1-4-14-30-22)13-17-31-24(19-23)10-2-3-11-24/h1,4-8,14,18,29H,2-3,9-13,15-17,19H2.
What are the key properties of N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 432.53 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 77467078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).