1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol

C22H26F3NO3 — CID 170227720

IUPAC1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc(C(O)C2CN3CCCCC2C3)cc1C
InChIInChI=1S/C22H26F3NO3/c1-13-9-19(20(27)17-12-26-8-4-3-5-14(17)11-26)29-21(13)16-7-6-15(22(23,24)25)10-18(16)28-2/h6-7,9-10,14,17,20,27H,3-5,8,11-12H2,1-2H3
InChIKeyKBGMBFXYAQERTK-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.05
Rot. Bonds4

About 1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol

1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol (PubChem CID 170227720) has the molecular formula C22H26F3NO3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol.

Molecular Properties

Compound Name1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
PubChem CID170227720
Molecular FormulaC22H26F3NO3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc(C(O)C2CN3CCCCC2C3)cc1C
InChIInChI=1S/C22H26F3NO3/c1-13-9-19(20(27)17-12-26-8-4-3-5-14(17)11-26)29-21(13)16-7-6-15(22(23,24)25)10-18(16)28-2/h6-7,9-10,14,17,20,27H,3-5,8,11-12H2,1-2H3
InChIKeyKBGMBFXYAQERTK-UHFFFAOYSA-N
XLogP5.05
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
CID 169066733
tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]piperidine-1-carboxylate
CID 169066738
1,2,3,5,6,7,8,8a-Octahydroindolizin-6-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
CID 169066783
tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate
CID 169066791
(R)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
CID 169066794
tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate
CID 169066803
tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate
CID 169066823
tert-butyl (3R)-3-[(S)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate
CID 169066843
(S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
CID 169066867
Tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate
CID 169189901
(6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 169189904
[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
CID 169189921

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol?
The IUPAC name of 1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol (CID 170227720) is 1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol.
What is the SMILES notation for 1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol?
The canonical SMILES for 1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol is COc1cc(C(F)(F)F)ccc1-c1oc(C(O)C2CN3CCCCC2C3)cc1C.
What is the InChIKey of 1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol?
The InChIKey is KBGMBFXYAQERTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO3/c1-13-9-19(20(27)17-12-26-8-4-3-5-14(17)11-26)29-21(13)16-7-6-15(22(23,24)25)10-18(16)28-2/h6-7,9-10,14,17,20,27H,3-5,8,11-12H2,1-2H3.
What are the key properties of 1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol?
1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol has a molecular weight of 409.45 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol is sourced from PubChem (CID 170227720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).