2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine

C28H37F4N3O — CID 134316033

IUPAC2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
SMILESCC1NC([C@]2(CCNCc3cnc(C(F)(F)F)c(F)c3)CCOC3(CCCC3)C2)=CC=C1C1CCC1
InChIInChI=1S/C28H37F4N3O/c1-19-22(21-5-4-6-21)7-8-24(35-19)26(12-14-36-27(18-26)9-2-3-10-27)11-13-33-16-20-15-23(29)25(34-17-20)28(30,31)32/h7-8,15,17,19,21,33,35H,2-6,9-14,16,18H2,1H3/t19?,26-/m1/s1
InChIKeyGLRCYMGVFDWXLR-COTLDPOVSA-N
MW507.62 g/mol
LogP6.43
Rot. Bonds7

About 2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine

2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine (PubChem CID 134316033) has the molecular formula C28H37F4N3O and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound Name2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
PubChem CID134316033
Molecular FormulaC28H37F4N3O
Molecular Weight507.62 g/mol
Exact Mass507.29
IUPAC Name2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
SMILESCC1NC([C@]2(CCNCc3cnc(C(F)(F)F)c(F)c3)CCOC3(CCCC3)C2)=CC=C1C1CCC1
InChIInChI=1S/C28H37F4N3O/c1-19-22(21-5-4-6-21)7-8-24(35-19)26(12-14-36-27(18-26)9-2-3-10-27)11-13-33-16-20-15-23(29)25(34-17-20)28(30,31)32/h7-8,15,17,19,21,33,35H,2-6,9-14,16,18H2,1H3/t19?,26-/m1/s1
InChIKeyGLRCYMGVFDWXLR-COTLDPOVSA-N
XLogP6.43
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine?
The IUPAC name of 2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine (CID 134316033) is 2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for 2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for 2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine is CC1NC([C@]2(CCNCc3cnc(C(F)(F)F)c(F)c3)CCOC3(CCCC3)C2)=CC=C1C1CCC1.
What is the InChIKey of 2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine?
The InChIKey is GLRCYMGVFDWXLR-COTLDPOVSA-N. The full InChI is InChI=1S/C28H37F4N3O/c1-19-22(21-5-4-6-21)7-8-24(35-19)26(12-14-36-27(18-26)9-2-3-10-27)11-13-33-16-20-15-23(29)25(34-17-20)28(30,31)32/h7-8,15,17,19,21,33,35H,2-6,9-14,16,18H2,1H3/t19?,26-/m1/s1.
What are the key properties of 2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine?
2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine has a molecular weight of 507.62 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-9-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 134316033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).