5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole

C23H26F3NO3 — CID 130282303

IUPAC5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESCC1CC2CC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC1C2
InChIInChI=1S/C23H26F3NO3/c1-13-8-14-9-16(13)11-17(10-14)28-12-19-21(27-30-22(19)15-6-7-15)18-4-2-3-5-20(18)29-23(24,25)26/h2-5,13-17H,6-12H2,1H3
InChIKeyILUADAPQLGOMQF-UHFFFAOYSA-N
MW421.46 g/mol
LogP6.46
Rot. Bonds6

About 5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole

5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 130282303) has the molecular formula C23H26F3NO3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
PubChem CID130282303
Molecular FormulaC23H26F3NO3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESCC1CC2CC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC1C2
InChIInChI=1S/C23H26F3NO3/c1-13-8-14-9-16(13)11-17(10-14)28-12-19-21(27-30-22(19)15-6-7-15)18-4-2-3-5-20(18)29-23(24,25)26/h2-5,13-17H,6-12H2,1H3
InChIKeyILUADAPQLGOMQF-UHFFFAOYSA-N
XLogP6.46
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-4-[[(3S,5S,7S)-5-tricyclo[5.2.1.03,9]decanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 167152008
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-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 138485793
cis-(1R,3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]cyclopentan-1-amine
CID 139407011
N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide
CID 155297962
4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 155401450
[(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
2-[(6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
CID 162590569
2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid
CID 134480224
6-[(6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid
CID 138485732
2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
CID 118407656
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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 130282303) is 5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole is CC1CC2CC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC1C2.
What is the InChIKey of 5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The InChIKey is ILUADAPQLGOMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO3/c1-13-8-14-9-16(13)11-17(10-14)28-12-19-21(27-30-22(19)15-6-7-15)18-4-2-3-5-20(18)29-23(24,25)26/h2-5,13-17H,6-12H2,1H3.
What are the key properties of 5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 421.46 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 130282303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).