3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylamino)butan-2-one

C21H33F3N2O4 — CID 58297316

IUPAC3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylamino)butan-2-one
SMILESCC(C)(NCCCC(F)(F)F)C(=O)Cc1cc(C(C)(C)COC2CCCCO2)no1
InChIInChI=1S/C21H33F3N2O4/c1-19(2,14-29-18-8-5-6-11-28-18)16-12-15(30-26-16)13-17(27)20(3,4)25-10-7-9-21(22,23)24/h12,18,25H,5-11,13-14H2,1-4H3
InChIKeyPKRIPTZQZNUILH-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.32
Rot. Bonds11

About 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylamino)butan-2-one

3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylamino)butan-2-one (PubChem CID 58297316) has the molecular formula C21H33F3N2O4 and a molecular weight of 434.50 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-(4,4,4-trifluorobutylamino)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-(4,4,4-trifluorobutylamino)butan-2-one
PubChem CID58297316
Molecular FormulaC21H33F3N2O4
Molecular Weight434.50 g/mol
Exact Mass434.24
IUPAC Name3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylamino)butan-2-one
SMILESCC(C)(NCCCC(F)(F)F)C(=O)Cc1cc(C(C)(C)COC2CCCCO2)no1
InChIInChI=1S/C21H33F3N2O4/c1-19(2,14-29-18-8-5-6-11-28-18)16-12-15(30-26-16)13-17(27)20(3,4)25-10-7-9-21(22,23)24/h12,18,25H,5-11,13-14H2,1-4H3
InChIKeyPKRIPTZQZNUILH-UHFFFAOYSA-N
XLogP4.32
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4,4,4-trifluorobutylamino)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-(4,4,4-trifluorobutylamino)butan-2-one (CID 58297316) is 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylamino)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-(4,4,4-trifluorobutylamino)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-(4,4,4-trifluorobutylamino)butan-2-one is CC(C)(NCCCC(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-(4,4,4-trifluorobutylamino)butan-2-one?
The InChIKey is PKRIPTZQZNUILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N2O4/c1-19(2,14-29-18-8-5-6-11-28-18)16-12-15(30-26-16)13-17(27)20(3,4)25-10-7-9-21(22,23)24/h12,18,25H,5-11,13-14H2,1-4H3.
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-(4,4,4-trifluorobutylamino)butan-2-one?
3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylamino)butan-2-one has a molecular weight of 434.50 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4,4,4-trifluorobutylamino)butan-2-one is sourced from PubChem (CID 58297316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).