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

C20H21F3N2O4 — CID 75367643

IUPAC2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCOC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1
InChIInChI=1S/C20H21F3N2O4/c1-27-16-5-2-14(3-6-16)10-19(26)25-8-9-28-13-17(12-25)29-18-7-4-15(11-24-18)20(21,22)23/h2-7,11,17H,8-10,12-13H2,1H3/t17-/m1/s1
InChIKeyQTLXOIXLHPVXAM-QGZVFWFLSA-N
MW410.39 g/mol
LogP2.96
Rot. Bonds5

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

2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone (PubChem CID 75367643) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
PubChem CID75367643
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Name2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCOC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1
InChIInChI=1S/C20H21F3N2O4/c1-27-16-5-2-14(3-6-16)10-19(26)25-8-9-28-13-17(12-25)29-18-7-4-15(11-24-18)20(21,22)23/h2-7,11,17H,8-10,12-13H2,1H3/t17-/m1/s1
InChIKeyQTLXOIXLHPVXAM-QGZVFWFLSA-N
XLogP2.96
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone (CID 75367643) is 2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone is COc1ccc(CC(=O)N2CCOC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone?
The InChIKey is QTLXOIXLHPVXAM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21F3N2O4/c1-27-16-5-2-14(3-6-16)10-19(26)25-8-9-28-13-17(12-25)29-18-7-4-15(11-24-18)20(21,22)23/h2-7,11,17H,8-10,12-13H2,1H3/t17-/m1/s1.
What are the key properties of 2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone?
2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone has a molecular weight of 410.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 75367643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).