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

C14H17F3N2O4 — CID 75411564

IUPAC2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
SMILESCOCC(=O)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C14H17F3N2O4/c1-21-9-13(20)19-4-5-22-8-11(7-19)23-12-3-2-10(6-18-12)14(15,16)17/h2-3,6,11H,4-5,7-9H2,1H3/t11-/m1/s1
InChIKeyCRUFLTGVDIJUPD-LLVKDONJSA-N
MW334.29 g/mol
LogP1.35
Rot. Bonds4

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

2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone (PubChem CID 75411564) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is 2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
PubChem CID75411564
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
SMILESCOCC(=O)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C14H17F3N2O4/c1-21-9-13(20)19-4-5-22-8-11(7-19)23-12-3-2-10(6-18-12)14(15,16)17/h2-3,6,11H,4-5,7-9H2,1H3/t11-/m1/s1
InChIKeyCRUFLTGVDIJUPD-LLVKDONJSA-N
XLogP1.35
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone (CID 75411564) is 2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone is COCC(=O)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone?
The InChIKey is CRUFLTGVDIJUPD-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-21-9-13(20)19-4-5-22-8-11(7-19)23-12-3-2-10(6-18-12)14(15,16)17/h2-3,6,11H,4-5,7-9H2,1H3/t11-/m1/s1.
What are the key properties of 2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone?
2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone has a molecular weight of 334.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 75411564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).