1-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one

C17H25F3N2O3 — CID 58297254

IUPAC1-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one
SMILESCC(C)(NCCCC(F)(F)F)C(=O)Cc1cc(C2(CO)CCC2)no1
InChIInChI=1S/C17H25F3N2O3/c1-15(2,21-8-4-7-17(18,19)20)14(24)10-12-9-13(22-25-12)16(11-23)5-3-6-16/h9,21,23H,3-8,10-11H2,1-2H3
InChIKeyGCFUIIXVWXCEOB-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.91
Rot. Bonds9

About 1-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one

1-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one (PubChem CID 58297254) has the molecular formula C17H25F3N2O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one.

Molecular Properties

Compound Name1-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one
PubChem CID58297254
Molecular FormulaC17H25F3N2O3
Molecular Weight362.39 g/mol
Exact Mass362.18
IUPAC Name1-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one
SMILESCC(C)(NCCCC(F)(F)F)C(=O)Cc1cc(C2(CO)CCC2)no1
InChIInChI=1S/C17H25F3N2O3/c1-15(2,21-8-4-7-17(18,19)20)14(24)10-12-9-13(22-25-12)16(11-23)5-3-6-16/h9,21,23H,3-8,10-11H2,1-2H3
InChIKeyGCFUIIXVWXCEOB-UHFFFAOYSA-N
XLogP2.91
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one?
The IUPAC name of 1-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one (CID 58297254) is 1-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one.
What is the SMILES notation for 1-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one?
The canonical SMILES for 1-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one is CC(C)(NCCCC(F)(F)F)C(=O)Cc1cc(C2(CO)CCC2)no1.
What is the InChIKey of 1-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one?
The InChIKey is GCFUIIXVWXCEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O3/c1-15(2,21-8-4-7-17(18,19)20)14(24)10-12-9-13(22-25-12)16(11-23)5-3-6-16/h9,21,23H,3-8,10-11H2,1-2H3.
What are the key properties of 1-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one?
1-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one has a molecular weight of 362.39 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one is sourced from PubChem (CID 58297254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).