3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide

C9H11F3N2O3 — CID 95772134

IUPAC3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NCC[C@H](O)C(F)(F)F)on1
InChIInChI=1S/C9H11F3N2O3/c1-5-4-6(17-14-5)8(16)13-3-2-7(15)9(10,11)12/h4,7,15H,2-3H2,1H3,(H,13,16)/t7-/m0/s1
InChIKeyUFYWGEDIOOTKBU-ZETCQYMHSA-N
MW252.19 g/mol
LogP1.03
Rot. Bonds4

About 3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide

3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide (PubChem CID 95772134) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide
PubChem CID95772134
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NCC[C@H](O)C(F)(F)F)on1
InChIInChI=1S/C9H11F3N2O3/c1-5-4-6(17-14-5)8(16)13-3-2-7(15)9(10,11)12/h4,7,15H,2-3H2,1H3,(H,13,16)/t7-/m0/s1
InChIKeyUFYWGEDIOOTKBU-ZETCQYMHSA-N
XLogP1.03
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide (CID 95772134) is 3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)NCC[C@H](O)C(F)(F)F)on1.
What is the InChIKey of 3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide?
The InChIKey is UFYWGEDIOOTKBU-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-5-4-6(17-14-5)8(16)13-3-2-7(15)9(10,11)12/h4,7,15H,2-3H2,1H3,(H,13,16)/t7-/m0/s1.
What are the key properties of 3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide?
3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide has a molecular weight of 252.19 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 95772134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).