(S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol

C21H24F3NO3 — CID 169066867

IUPAC(S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc([C@@H](O)C2CN3CCC2CC3)cc1C
InChIInChI=1S/C21H24F3NO3/c1-12-9-18(19(26)16-11-25-7-5-13(16)6-8-25)28-20(12)15-4-3-14(21(22,23)24)10-17(15)27-2/h3-4,9-10,13,16,19,26H,5-8,11H2,1-2H3/t16?,19-/m0/s1
InChIKeyVMQHIUBCIIYSDK-CVMIBEPCSA-N
MW395.42 g/mol
LogP4.66
Rot. Bonds4

About (S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol

(S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol (PubChem CID 169066867) has the molecular formula C21H24F3NO3 and a molecular weight of 395.42 g/mol. Its IUPAC name is (S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol.

Molecular Properties

Compound Name(S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
PubChem CID169066867
Molecular FormulaC21H24F3NO3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name(S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc([C@@H](O)C2CN3CCC2CC3)cc1C
InChIInChI=1S/C21H24F3NO3/c1-12-9-18(19(26)16-11-25-7-5-13(16)6-8-25)28-20(12)15-4-3-14(21(22,23)24)10-17(15)27-2/h3-4,9-10,13,16,19,26H,5-8,11H2,1-2H3/t16?,19-/m0/s1
InChIKeyVMQHIUBCIIYSDK-CVMIBEPCSA-N
XLogP4.66
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
CID 170227720
(S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol
CID 170214288
tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate
CID 169066791
tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate
CID 169189980
[(3R)-1-cyclopropylpiperidin-3-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanone
CID 169189933
tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate
CID 169066803
(R)-[(3R)-1-cyclopropylpiperidin-3-yl]-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol
CID 169066845
[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-(1-methylpiperidin-3-yl)methanol
CID 176945813
tert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate
CID 170227598
(1R,2S)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol
CID 171271961
(2S,3R)-2-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxolan-3-amine
CID 136588619
3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171973438

Frequently Asked Questions

What is the IUPAC name of (S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol?
The IUPAC name of (S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol (CID 169066867) is (S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol.
What is the SMILES notation for (S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol?
The canonical SMILES for (S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol is COc1cc(C(F)(F)F)ccc1-c1oc([C@@H](O)C2CN3CCC2CC3)cc1C.
What is the InChIKey of (S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol?
The InChIKey is VMQHIUBCIIYSDK-CVMIBEPCSA-N. The full InChI is InChI=1S/C21H24F3NO3/c1-12-9-18(19(26)16-11-25-7-5-13(16)6-8-25)28-20(12)15-4-3-14(21(22,23)24)10-17(15)27-2/h3-4,9-10,13,16,19,26H,5-8,11H2,1-2H3/t16?,19-/m0/s1.
What are the key properties of (S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol?
(S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol has a molecular weight of 395.42 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol is sourced from PubChem (CID 169066867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).