2,2,2-trifluoro-N-[(2S)-1-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide

C14H14F3N3O3 — CID 58955256

IUPAC2,2,2-trifluoro-N-[(2S)-1-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide
SMILESCC[C@H](NC(=O)C(F)(F)F)C(O)c1nc(-c2ccccc2)no1
InChIInChI=1S/C14H14F3N3O3/c1-2-9(18-13(22)14(15,16)17)10(21)12-19-11(20-23-12)8-6-4-3-5-7-8/h3-7,9-10,21H,2H2,1H3,(H,18,22)/t9-,10?/m0/s1
InChIKeyKSPWBOWSUSYUTQ-RGURZIINSA-N
MW329.28 g/mol
LogP2.23
Rot. Bonds5

About 2,2,2-trifluoro-N-[(2S)-1-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide

2,2,2-trifluoro-N-[(2S)-1-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide (PubChem CID 58955256) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S)-1-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S)-1-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide
PubChem CID58955256
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Name2,2,2-trifluoro-N-[(2S)-1-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide
SMILESCC[C@H](NC(=O)C(F)(F)F)C(O)c1nc(-c2ccccc2)no1
InChIInChI=1S/C14H14F3N3O3/c1-2-9(18-13(22)14(15,16)17)10(21)12-19-11(20-23-12)8-6-4-3-5-7-8/h3-7,9-10,21H,2H2,1H3,(H,18,22)/t9-,10?/m0/s1
InChIKeyKSPWBOWSUSYUTQ-RGURZIINSA-N
XLogP2.23
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2S)-1-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2S)-1-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide (CID 58955256) is 2,2,2-trifluoro-N-[(2S)-1-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S)-1-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S)-1-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide is CC[C@H](NC(=O)C(F)(F)F)C(O)c1nc(-c2ccccc2)no1.
What is the InChIKey of 2,2,2-trifluoro-N-[(2S)-1-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide?
The InChIKey is KSPWBOWSUSYUTQ-RGURZIINSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c1-2-9(18-13(22)14(15,16)17)10(21)12-19-11(20-23-12)8-6-4-3-5-7-8/h3-7,9-10,21H,2H2,1H3,(H,18,22)/t9-,10?/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S)-1-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide?
2,2,2-trifluoro-N-[(2S)-1-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide has a molecular weight of 329.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2S)-1-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide is sourced from PubChem (CID 58955256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).