[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol

C23H26F3NO4 — CID 138585053

IUPAC[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol
SMILESOCC12CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)(CC1)CC2
InChIInChI=1S/C23H26F3NO4/c24-23(25,26)30-18-4-2-1-3-16(18)19-17(20(31-27-19)15-5-6-15)13-29-22-10-7-21(14-28,8-11-22)9-12-22/h1-4,15,28H,5-14H2
InChIKeyOZIUPHNKJFMRMQ-UHFFFAOYSA-N
MW437.46 g/mol
LogP5.72
Rot. Bonds7

About [4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol

[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol (PubChem CID 138585053) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is [4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol.

Molecular Properties

Compound Name[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol
PubChem CID138585053
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol
SMILESOCC12CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)(CC1)CC2
InChIInChI=1S/C23H26F3NO4/c24-23(25,26)30-18-4-2-1-3-16(18)19-17(20(31-27-19)15-5-6-15)13-29-22-10-7-21(14-28,8-11-22)9-12-22/h1-4,15,28H,5-14H2
InChIKeyOZIUPHNKJFMRMQ-UHFFFAOYSA-N
XLogP5.72
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138585189
4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
CID 138584536
5-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid
CID 138584697
5-cyclopropyl-4-[[4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 138585014
3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one
CID 155297940
2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid
CID 175512585
4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 155401450
cis-(1R,3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]cyclopentan-1-amine
CID 139407011
3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]bicyclo[3.2.1]octan-8-amine
CID 162619726
5-cyclopropyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 138485793
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
2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid
CID 138601960

Frequently Asked Questions

What is the IUPAC name of [4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol?
The IUPAC name of [4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol (CID 138585053) is [4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol.
What is the SMILES notation for [4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol?
The canonical SMILES for [4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol is OCC12CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)(CC1)CC2.
What is the InChIKey of [4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol?
The InChIKey is OZIUPHNKJFMRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4/c24-23(25,26)30-18-4-2-1-3-16(18)19-17(20(31-27-19)15-5-6-15)13-29-22-10-7-21(14-28,8-11-22)9-12-22/h1-4,15,28H,5-14H2.
What are the key properties of [4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol?
[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol has a molecular weight of 437.46 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol is sourced from PubChem (CID 138585053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).