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

C20H31F3N2O4 — CID 58297292

IUPAC3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(3,3,3-trifluoropropylamino)butan-2-one
SMILESCC(C)(NCCC(F)(F)F)C(=O)Cc1cc(C(C)(C)COC2CCCCO2)no1
InChIInChI=1S/C20H31F3N2O4/c1-18(2,13-28-17-7-5-6-10-27-17)15-11-14(29-25-15)12-16(26)19(3,4)24-9-8-20(21,22)23/h11,17,24H,5-10,12-13H2,1-4H3
InChIKeyLLDITCQVZRBRMM-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.93
Rot. Bonds10

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

3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(3,3,3-trifluoropropylamino)butan-2-one (PubChem CID 58297292) has the molecular formula C20H31F3N2O4 and a molecular weight of 420.47 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-(3,3,3-trifluoropropylamino)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-(3,3,3-trifluoropropylamino)butan-2-one
PubChem CID58297292
Molecular FormulaC20H31F3N2O4
Molecular Weight420.47 g/mol
Exact Mass420.22
IUPAC Name3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(3,3,3-trifluoropropylamino)butan-2-one
SMILESCC(C)(NCCC(F)(F)F)C(=O)Cc1cc(C(C)(C)COC2CCCCO2)no1
InChIInChI=1S/C20H31F3N2O4/c1-18(2,13-28-17-7-5-6-10-27-17)15-11-14(29-25-15)12-16(26)19(3,4)24-9-8-20(21,22)23/h11,17,24H,5-10,12-13H2,1-4H3
InChIKeyLLDITCQVZRBRMM-UHFFFAOYSA-N
XLogP3.93
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(3,3,3-trifluoropropylamino)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-(3,3,3-trifluoropropylamino)butan-2-one (CID 58297292) is 3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(3,3,3-trifluoropropylamino)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-(3,3,3-trifluoropropylamino)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-(3,3,3-trifluoropropylamino)butan-2-one is CC(C)(NCCC(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-(3,3,3-trifluoropropylamino)butan-2-one?
The InChIKey is LLDITCQVZRBRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N2O4/c1-18(2,13-28-17-7-5-6-10-27-17)15-11-14(29-25-15)12-16(26)19(3,4)24-9-8-20(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-(3,3,3-trifluoropropylamino)butan-2-one?
3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(3,3,3-trifluoropropylamino)butan-2-one has a molecular weight of 420.47 g/mol, XLogP of 3.93, 10 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-(3,3,3-trifluoropropylamino)butan-2-one is sourced from PubChem (CID 58297292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).