[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone

C22H26F4N2O2 — CID 165049858

IUPAC[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone
SMILESC=C1CO[C@H]2CCN([11C](=O)N3CC(CCc4c(F)cccc4C(F)(F)F)C3)C[C@H]2C1
InChIInChI=1S/C22H26F4N2O2/c1-14-9-16-12-27(8-7-20(16)30-13-14)21(29)28-10-15(11-28)5-6-17-18(22(24,25)26)3-2-4-19(17)23/h2-4,15-16,20H,1,5-13H2/t16-,20+/m1/s1/i21-1
InChIKeyWXGFCGYRXYYUNE-SCQSVAJQSA-N
MW425.45 g/mol
LogP4.50
Rot. Bonds3

About [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone

[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone (PubChem CID 165049858) has the molecular formula C22H26F4N2O2 and a molecular weight of 425.45 g/mol. Its IUPAC name is [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone
PubChem CID165049858
Molecular FormulaC22H26F4N2O2
Molecular Weight425.45 g/mol
Exact Mass425.20
IUPAC Name[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone
SMILESC=C1CO[C@H]2CCN([11C](=O)N3CC(CCc4c(F)cccc4C(F)(F)F)C3)C[C@H]2C1
InChIInChI=1S/C22H26F4N2O2/c1-14-9-16-12-27(8-7-20(16)30-13-14)21(29)28-10-15(11-28)5-6-17-18(22(24,25)26)3-2-4-19(17)23/h2-4,15-16,20H,1,5-13H2/t16-,20+/m1/s1/i21-1
InChIKeyWXGFCGYRXYYUNE-SCQSVAJQSA-N
XLogP4.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone?
The IUPAC name of [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone (CID 165049858) is [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone.
What is the SMILES notation for [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone?
The canonical SMILES for [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone is C=C1CO[C@H]2CCN([11C](=O)N3CC(CCc4c(F)cccc4C(F)(F)F)C3)C[C@H]2C1.
What is the InChIKey of [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone?
The InChIKey is WXGFCGYRXYYUNE-SCQSVAJQSA-N. The full InChI is InChI=1S/C22H26F4N2O2/c1-14-9-16-12-27(8-7-20(16)30-13-14)21(29)28-10-15(11-28)5-6-17-18(22(24,25)26)3-2-4-19(17)23/h2-4,15-16,20H,1,5-13H2/t16-,20+/m1/s1/i21-1.
What are the key properties of [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone?
[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone has a molecular weight of 425.45 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone is sourced from PubChem (CID 165049858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).