5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide

C13H15F3N4O3 — CID 110922534

IUPAC5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide
SMILESCc1ocnc1C(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C13H15F3N4O3/c1-8-9(19-7-23-8)10(21)17-4-3-12(22,13(14,15)16)11-18-5-6-20(11)2/h5-7,22H,3-4H2,1-2H3,(H,17,21)
InChIKeyQCCHWVHNAPVXEA-UHFFFAOYSA-N
MW332.28 g/mol
LogP1.29
Rot. Bonds5

About 5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide

5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide (PubChem CID 110922534) has the molecular formula C13H15F3N4O3 and a molecular weight of 332.28 g/mol. Its IUPAC name is 5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide
PubChem CID110922534
Molecular FormulaC13H15F3N4O3
Molecular Weight332.28 g/mol
Exact Mass332.11
IUPAC Name5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide
SMILESCc1ocnc1C(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C13H15F3N4O3/c1-8-9(19-7-23-8)10(21)17-4-3-12(22,13(14,15)16)11-18-5-6-20(11)2/h5-7,22H,3-4H2,1-2H3,(H,17,21)
InChIKeyQCCHWVHNAPVXEA-UHFFFAOYSA-N
XLogP1.29
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide (CID 110922534) is 5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide is Cc1ocnc1C(=O)NCCC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of 5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide?
The InChIKey is QCCHWVHNAPVXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O3/c1-8-9(19-7-23-8)10(21)17-4-3-12(22,13(14,15)16)11-18-5-6-20(11)2/h5-7,22H,3-4H2,1-2H3,(H,17,21).
What are the key properties of 5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide?
5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide has a molecular weight of 332.28 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 110922534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).