3-amino-5,5,5-trifluoro-N-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-oxopentanamide

C17H23F3N2O3 — CID 21258905

IUPAC3-amino-5,5,5-trifluoro-N-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-oxopentanamide
SMILESCC(C)(C)OCc1ccc(CNC(=O)C(=O)C(N)CC(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O3/c1-16(2,3)25-10-12-6-4-11(5-7-12)9-22-15(24)14(23)13(21)8-17(18,19)20/h4-7,13H,8-10,21H2,1-3H3,(H,22,24)
InChIKeyJIEYGIRNYHZVKU-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.47
Rot. Bonds7

About 3-amino-5,5,5-trifluoro-N-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-oxopentanamide

3-amino-5,5,5-trifluoro-N-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-oxopentanamide (PubChem CID 21258905) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is 3-amino-5,5,5-trifluoro-N-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-oxopentanamide.

Molecular Properties

Compound Name3-amino-5,5,5-trifluoro-N-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-oxopentanamide
PubChem CID21258905
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Name3-amino-5,5,5-trifluoro-N-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-oxopentanamide
SMILESCC(C)(C)OCc1ccc(CNC(=O)C(=O)C(N)CC(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O3/c1-16(2,3)25-10-12-6-4-11(5-7-12)9-22-15(24)14(23)13(21)8-17(18,19)20/h4-7,13H,8-10,21H2,1-3H3,(H,22,24)
InChIKeyJIEYGIRNYHZVKU-UHFFFAOYSA-N
XLogP2.47
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5,5,5-trifluoro-N-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-oxopentanamide?
The IUPAC name of 3-amino-5,5,5-trifluoro-N-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-oxopentanamide (CID 21258905) is 3-amino-5,5,5-trifluoro-N-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-oxopentanamide.
What is the SMILES notation for 3-amino-5,5,5-trifluoro-N-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-oxopentanamide?
The canonical SMILES for 3-amino-5,5,5-trifluoro-N-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-oxopentanamide is CC(C)(C)OCc1ccc(CNC(=O)C(=O)C(N)CC(F)(F)F)cc1.
What is the InChIKey of 3-amino-5,5,5-trifluoro-N-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-oxopentanamide?
The InChIKey is JIEYGIRNYHZVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-16(2,3)25-10-12-6-4-11(5-7-12)9-22-15(24)14(23)13(21)8-17(18,19)20/h4-7,13H,8-10,21H2,1-3H3,(H,22,24).
What are the key properties of 3-amino-5,5,5-trifluoro-N-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-oxopentanamide?
3-amino-5,5,5-trifluoro-N-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-oxopentanamide has a molecular weight of 360.38 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,5,5-trifluoro-N-[[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-oxopentanamide is sourced from PubChem (CID 21258905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).