[2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium

C25H33F3NO5+ — CID 143181913

IUPAC[2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium
SMILESCCc1oc(-c2ccccc2C(F)(F)F)nc1COC[C@@H]1CCC[C@H](COC(C)(C)C(=O)[OH2+])C1
InChIInChI=1S/C25H32F3NO5/c1-4-21-20(29-22(34-21)18-10-5-6-11-19(18)25(26,27)28)15-32-13-16-8-7-9-17(12-16)14-33-24(2,3)23(30)31/h5-6,10-11,16-17H,4,7-9,12-15H2,1-3H3,(H,30,31)/p+1/t16-,17+/m1/s1
InChIKeyHDOFOUCRVUFQTM-SJORKVTESA-O
MW484.54 g/mol
LogP5.29
Rot. Bonds10

About [2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium

[2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium (PubChem CID 143181913) has the molecular formula C25H33F3NO5+ and a molecular weight of 484.54 g/mol. Its IUPAC name is [2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium.

Molecular Properties

Compound Name[2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium
PubChem CID143181913
Molecular FormulaC25H33F3NO5+
Molecular Weight484.54 g/mol
Exact Mass484.23
IUPAC Name[2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium
SMILESCCc1oc(-c2ccccc2C(F)(F)F)nc1COC[C@@H]1CCC[C@H](COC(C)(C)C(=O)[OH2+])C1
InChIInChI=1S/C25H32F3NO5/c1-4-21-20(29-22(34-21)18-10-5-6-11-19(18)25(26,27)28)15-32-13-16-8-7-9-17(12-16)14-33-24(2,3)23(30)31/h5-6,10-11,16-17H,4,7-9,12-15H2,1-3H3,(H,30,31)/p+1/t16-,17+/m1/s1
InChIKeyHDOFOUCRVUFQTM-SJORKVTESA-O
XLogP5.29
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium?
The IUPAC name of [2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium (CID 143181913) is [2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium.
What is the SMILES notation for [2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium?
The canonical SMILES for [2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium is CCc1oc(-c2ccccc2C(F)(F)F)nc1COC[C@@H]1CCC[C@H](COC(C)(C)C(=O)[OH2+])C1.
What is the InChIKey of [2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium?
The InChIKey is HDOFOUCRVUFQTM-SJORKVTESA-O. The full InChI is InChI=1S/C25H32F3NO5/c1-4-21-20(29-22(34-21)18-10-5-6-11-19(18)25(26,27)28)15-32-13-16-8-7-9-17(12-16)14-33-24(2,3)23(30)31/h5-6,10-11,16-17H,4,7-9,12-15H2,1-3H3,(H,30,31)/p+1/t16-,17+/m1/s1.
What are the key properties of [2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium?
[2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium has a molecular weight of 484.54 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,3R)-3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoyl]oxidanium is sourced from PubChem (CID 143181913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).