3-(4-methoxyphenyl)-8-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol

C24H24F3N3O3 — CID 46950940

IUPAC3-(4-methoxyphenyl)-8-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(C2(O)CC3CCC(C2)N3Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIInChI=1S/C24H24F3N3O3/c1-32-20-10-6-16(7-11-20)23(31)12-18-8-9-19(13-23)30(18)14-21-28-22(29-33-21)15-2-4-17(5-3-15)24(25,26)27/h2-7,10-11,18-19,31H,8-9,12-14H2,1H3
InChIKeyYPLWWPIQKJKEQV-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.78
Rot. Bonds5

About 3-(4-methoxyphenyl)-8-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol

3-(4-methoxyphenyl)-8-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 46950940) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-8-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-8-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID46950940
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name3-(4-methoxyphenyl)-8-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(C2(O)CC3CCC(C2)N3Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIInChI=1S/C24H24F3N3O3/c1-32-20-10-6-16(7-11-20)23(31)12-18-8-9-19(13-23)30(18)14-21-28-22(29-33-21)15-2-4-17(5-3-15)24(25,26)27/h2-7,10-11,18-19,31H,8-9,12-14H2,1H3
InChIKeyYPLWWPIQKJKEQV-UHFFFAOYSA-N
XLogP4.78
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-8-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(4-methoxyphenyl)-8-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 46950940) is 3-(4-methoxyphenyl)-8-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(4-methoxyphenyl)-8-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(4-methoxyphenyl)-8-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol is COc1ccc(C2(O)CC3CCC(C2)N3Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-8-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is YPLWWPIQKJKEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-32-20-10-6-16(7-11-20)23(31)12-18-8-9-19(13-23)30(18)14-21-28-22(29-33-21)15-2-4-17(5-3-15)24(25,26)27/h2-7,10-11,18-19,31H,8-9,12-14H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-8-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
3-(4-methoxyphenyl)-8-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 459.47 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-8-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 46950940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).