4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole

C20H21F3N2O3 — CID 155401450

IUPAC4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESFC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1COC1C2CNCC1C2
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)27-16-4-2-1-3-14(16)17-15(19(28-25-17)11-5-6-11)10-26-18-12-7-13(18)9-24-8-12/h1-4,11-13,18,24H,5-10H2
InChIKeyODFVEQLSAYRCHW-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.24
Rot. Bonds6

About 4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole

4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 155401450) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
PubChem CID155401450
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESFC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1COC1C2CNCC1C2
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)27-16-4-2-1-3-14(16)17-15(19(28-25-17)11-5-6-11)10-26-18-12-7-13(18)9-24-8-12/h1-4,11-13,18,24H,5-10H2
InChIKeyODFVEQLSAYRCHW-UHFFFAOYSA-N
XLogP4.24
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole with MolForge

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Related Compounds

4-[[(3aS,4R)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 137401835
3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one
CID 155297940
5-cyclopropyl-4-[[(3S,5S,7S)-5-tricyclo[5.2.1.03,9]decanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 167152008
cis-(1R,3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]cyclopentan-1-amine
CID 139407011
4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 146540960
5-cyclopropyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 138485793
5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 130282303
3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]bicyclo[3.2.1]octan-8-amine
CID 162619726
N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide
CID 155297962
3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 169274056
[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 155284513
[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol
CID 138585053

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The IUPAC name of 4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 155401450) is 4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole.
What is the SMILES notation for 4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The canonical SMILES for 4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole is FC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1COC1C2CNCC1C2.
What is the InChIKey of 4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The InChIKey is ODFVEQLSAYRCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c21-20(22,23)27-16-4-2-1-3-14(16)17-15(19(28-25-17)11-5-6-11)10-26-18-12-7-13(18)9-24-8-12/h1-4,11-13,18,24H,5-10H2.
What are the key properties of 4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 394.39 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 155401450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).