3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[2-(trifluoromethoxy)ethylamino]butan-2-one

C20H31F3N2O5 — CID 58297191

IUPAC3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[2-(trifluoromethoxy)ethylamino]butan-2-one
SMILESCC(C)(NCCOC(F)(F)F)C(=O)Cc1cc(C(C)(C)COC2CCCCO2)no1
InChIInChI=1S/C20H31F3N2O5/c1-18(2,13-28-17-7-5-6-9-27-17)15-11-14(30-25-15)12-16(26)19(3,4)24-8-10-29-20(21,22)23/h11,17,24H,5-10,12-13H2,1-4H3
InChIKeyIEEODHQEYYTLPA-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.51
Rot. Bonds11

About 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[2-(trifluoromethoxy)ethylamino]butan-2-one

3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[2-(trifluoromethoxy)ethylamino]butan-2-one (PubChem CID 58297191) has the molecular formula C20H31F3N2O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[2-(trifluoromethoxy)ethylamino]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[2-(trifluoromethoxy)ethylamino]butan-2-one
PubChem CID58297191
Molecular FormulaC20H31F3N2O5
Molecular Weight436.47 g/mol
Exact Mass436.22
IUPAC Name3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[2-(trifluoromethoxy)ethylamino]butan-2-one
SMILESCC(C)(NCCOC(F)(F)F)C(=O)Cc1cc(C(C)(C)COC2CCCCO2)no1
InChIInChI=1S/C20H31F3N2O5/c1-18(2,13-28-17-7-5-6-9-27-17)15-11-14(30-25-15)12-16(26)19(3,4)24-8-10-29-20(21,22)23/h11,17,24H,5-10,12-13H2,1-4H3
InChIKeyIEEODHQEYYTLPA-UHFFFAOYSA-N
XLogP3.51
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[2-(trifluoromethoxy)ethylamino]butan-2-one?
The IUPAC name of 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[2-(trifluoromethoxy)ethylamino]butan-2-one (CID 58297191) is 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[2-(trifluoromethoxy)ethylamino]butan-2-one.
What is the SMILES notation for 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[2-(trifluoromethoxy)ethylamino]butan-2-one?
The canonical SMILES for 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[2-(trifluoromethoxy)ethylamino]butan-2-one is CC(C)(NCCOC(F)(F)F)C(=O)Cc1cc(C(C)(C)COC2CCCCO2)no1.
What is the InChIKey of 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[2-(trifluoromethoxy)ethylamino]butan-2-one?
The InChIKey is IEEODHQEYYTLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N2O5/c1-18(2,13-28-17-7-5-6-9-27-17)15-11-14(30-25-15)12-16(26)19(3,4)24-8-10-29-20(21,22)23/h11,17,24H,5-10,12-13H2,1-4H3.
What are the key properties of 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[2-(trifluoromethoxy)ethylamino]butan-2-one?
3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[2-(trifluoromethoxy)ethylamino]butan-2-one has a molecular weight of 436.47 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[2-(trifluoromethoxy)ethylamino]butan-2-one is sourced from PubChem (CID 58297191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).