N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid

C24H30F3N3O3 — CID 72712365

IUPACN-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc([C@]2(CCNCc3ccncc3)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C22H29N3O.C2HF3O2/c1-4-12-25-20(5-1)21(10-15-24-17-19-6-13-23-14-7-19)11-16-26-22(18-21)8-2-3-9-22;3-2(4,5)1(6)7/h1,4-7,12-14,24H,2-3,8-11,15-18H2;(H,6,7)/t21-;/m1./s1
InChIKeyHOEXAYUPCMGOEF-ZMBIFBSDSA-N
MW465.52 g/mol
LogP4.65
Rot. Bonds6

About N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid

N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 72712365) has the molecular formula C24H30F3N3O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID72712365
Molecular FormulaC24H30F3N3O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC NameN-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc([C@]2(CCNCc3ccncc3)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C22H29N3O.C2HF3O2/c1-4-12-25-20(5-1)21(10-15-24-17-19-6-13-23-14-7-19)11-16-26-22(18-21)8-2-3-9-22;3-2(4,5)1(6)7/h1,4-7,12-14,24H,2-3,8-11,15-18H2;(H,6,7)/t21-;/m1./s1
InChIKeyHOEXAYUPCMGOEF-ZMBIFBSDSA-N
XLogP4.65
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc([C@]2(CCNCc3ccncc3)CCOC3(CCCC3)C2)nc1.
What is the InChIKey of N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is HOEXAYUPCMGOEF-ZMBIFBSDSA-N. The full InChI is InChI=1S/C22H29N3O.C2HF3O2/c1-4-12-25-20(5-1)21(10-15-24-17-19-6-13-23-14-7-19)11-16-26-22(18-21)8-2-3-9-22;3-2(4,5)1(6)7/h1,4-7,12-14,24H,2-3,8-11,15-18H2;(H,6,7)/t21-;/m1./s1.
What are the key properties of N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid?
N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 465.52 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72712365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).