2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide

C21H34F3NO4 — CID 121433229

IUPAC2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide
SMILESCCCCCCCCCCCCC/C=C/[C@H]1OC(=O)OC[C@@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C21H34F3NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-17(16-28-20(27)29-18)25-19(26)21(22,23)24/h14-15,17-18H,2-13,16H2,1H3,(H,25,26)/b15-14+/t17-,18+/m0/s1
InChIKeyYSCCSWUQDLKUJZ-KRWOKUGFSA-N
MW421.50 g/mol
LogP5.83
Rot. Bonds14

About 2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide

2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide (PubChem CID 121433229) has the molecular formula C21H34F3NO4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide
PubChem CID121433229
Molecular FormulaC21H34F3NO4
Molecular Weight421.50 g/mol
Exact Mass421.24
IUPAC Name2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide
SMILESCCCCCCCCCCCCC/C=C/[C@H]1OC(=O)OC[C@@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C21H34F3NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-17(16-28-20(27)29-18)25-19(26)21(22,23)24/h14-15,17-18H,2-13,16H2,1H3,(H,25,26)/b15-14+/t17-,18+/m0/s1
InChIKeyYSCCSWUQDLKUJZ-KRWOKUGFSA-N
XLogP5.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide (CID 121433229) is 2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide is CCCCCCCCCCCCC/C=C/[C@H]1OC(=O)OC[C@@H]1NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide?
The InChIKey is YSCCSWUQDLKUJZ-KRWOKUGFSA-N. The full InChI is InChI=1S/C21H34F3NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-17(16-28-20(27)29-18)25-19(26)21(22,23)24/h14-15,17-18H,2-13,16H2,1H3,(H,25,26)/b15-14+/t17-,18+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide?
2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide has a molecular weight of 421.50 g/mol, XLogP of 5.83, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide is sourced from PubChem (CID 121433229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).