[[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate

C17H22F3NO5 — CID 162621077

IUPAC[[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate
SMILESCC(C)(C)OC(=O)[C@H](CC(C)(O)C(F)(F)F)NOC(=O)c1ccccc1
InChIInChI=1S/C17H22F3NO5/c1-15(2,3)25-14(23)12(10-16(4,24)17(18,19)20)21-26-13(22)11-8-6-5-7-9-11/h5-9,12,21,24H,10H2,1-4H3/t12-,16?/m0/s1
InChIKeyCOHLXDNRMBTNEQ-HKALDPMFSA-N
MW377.36 g/mol
LogP2.76
Rot. Bonds6

About [[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate

[[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate (PubChem CID 162621077) has the molecular formula C17H22F3NO5 and a molecular weight of 377.36 g/mol. Its IUPAC name is [[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate.

Molecular Properties

Compound Name[[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate
PubChem CID162621077
Molecular FormulaC17H22F3NO5
Molecular Weight377.36 g/mol
Exact Mass377.15
IUPAC Name[[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate
SMILESCC(C)(C)OC(=O)[C@H](CC(C)(O)C(F)(F)F)NOC(=O)c1ccccc1
InChIInChI=1S/C17H22F3NO5/c1-15(2,3)25-14(23)12(10-16(4,24)17(18,19)20)21-26-13(22)11-8-6-5-7-9-11/h5-9,12,21,24H,10H2,1-4H3/t12-,16?/m0/s1
InChIKeyCOHLXDNRMBTNEQ-HKALDPMFSA-N
XLogP2.76
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate?
The IUPAC name of [[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate (CID 162621077) is [[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate.
What is the SMILES notation for [[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate?
The canonical SMILES for [[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate is CC(C)(C)OC(=O)[C@H](CC(C)(O)C(F)(F)F)NOC(=O)c1ccccc1.
What is the InChIKey of [[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate?
The InChIKey is COHLXDNRMBTNEQ-HKALDPMFSA-N. The full InChI is InChI=1S/C17H22F3NO5/c1-15(2,3)25-14(23)12(10-16(4,24)17(18,19)20)21-26-13(22)11-8-6-5-7-9-11/h5-9,12,21,24H,10H2,1-4H3/t12-,16?/m0/s1.
What are the key properties of [[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate?
[[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate has a molecular weight of 377.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate is sourced from PubChem (CID 162621077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).