1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone

C13H15F3N2O3 — CID 75411559

IUPAC1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
SMILESCC(=O)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C13H15F3N2O3/c1-9(19)18-4-5-20-8-11(7-18)21-12-3-2-10(6-17-12)13(14,15)16/h2-3,6,11H,4-5,7-8H2,1H3/t11-/m1/s1
InChIKeyLMOZVRUEVJNHOM-LLVKDONJSA-N
MW304.27 g/mol
LogP1.73
Rot. Bonds2

About 1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone

1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone (PubChem CID 75411559) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
PubChem CID75411559
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
SMILESCC(=O)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C13H15F3N2O3/c1-9(19)18-4-5-20-8-11(7-18)21-12-3-2-10(6-17-12)13(14,15)16/h2-3,6,11H,4-5,7-8H2,1H3/t11-/m1/s1
InChIKeyLMOZVRUEVJNHOM-LLVKDONJSA-N
XLogP1.73
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone (CID 75411559) is 1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone is CC(=O)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone?
The InChIKey is LMOZVRUEVJNHOM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-9(19)18-4-5-20-8-11(7-18)21-12-3-2-10(6-17-12)13(14,15)16/h2-3,6,11H,4-5,7-8H2,1H3/t11-/m1/s1.
What are the key properties of 1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone?
1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone has a molecular weight of 304.27 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 75411559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).