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

C19H19F3N2O4 — CID 75411565

IUPAC2-phenoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C19H19F3N2O4/c20-19(21,22)14-6-7-17(23-10-14)28-16-11-24(8-9-26-12-16)18(25)13-27-15-4-2-1-3-5-15/h1-7,10,16H,8-9,11-13H2/t16-/m1/s1
InChIKeyAZBFAVUDNBOAJK-MRXNPFEDSA-N
MW396.37 g/mol
LogP2.79
Rot. Bonds5

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

2-phenoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone (PubChem CID 75411565) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-phenoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
PubChem CID75411565
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name2-phenoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C19H19F3N2O4/c20-19(21,22)14-6-7-17(23-10-14)28-16-11-24(8-9-26-12-16)18(25)13-27-15-4-2-1-3-5-15/h1-7,10,16H,8-9,11-13H2/t16-/m1/s1
InChIKeyAZBFAVUDNBOAJK-MRXNPFEDSA-N
XLogP2.79
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone (CID 75411565) is 2-phenoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone is O=C(COc1ccccc1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 2-phenoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone?
The InChIKey is AZBFAVUDNBOAJK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c20-19(21,22)14-6-7-17(23-10-14)28-16-11-24(8-9-26-12-16)18(25)13-27-15-4-2-1-3-5-15/h1-7,10,16H,8-9,11-13H2/t16-/m1/s1.
What are the key properties of 2-phenoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone?
2-phenoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone has a molecular weight of 396.37 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 75411565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).