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

C17H21F3N2O3 — CID 75411566

IUPACcyclopentyl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone
SMILESO=C(C1CCCC1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H21F3N2O3/c18-17(19,20)13-5-6-15(21-9-13)25-14-10-22(7-8-24-11-14)16(23)12-3-1-2-4-12/h5-6,9,12,14H,1-4,7-8,10-11H2/t14-/m1/s1
InChIKeyZCHKWAFPUBZKML-CQSZACIVSA-N
MW358.36 g/mol
LogP2.90
Rot. Bonds3

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

cyclopentyl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone (PubChem CID 75411566) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is cyclopentyl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone
PubChem CID75411566
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Namecyclopentyl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone
SMILESO=C(C1CCCC1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H21F3N2O3/c18-17(19,20)13-5-6-15(21-9-13)25-14-10-22(7-8-24-11-14)16(23)12-3-1-2-4-12/h5-6,9,12,14H,1-4,7-8,10-11H2/t14-/m1/s1
InChIKeyZCHKWAFPUBZKML-CQSZACIVSA-N
XLogP2.90
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone?
The IUPAC name of cyclopentyl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone (CID 75411566) is cyclopentyl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for cyclopentyl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for cyclopentyl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone is O=C(C1CCCC1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of cyclopentyl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone?
The InChIKey is ZCHKWAFPUBZKML-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c18-17(19,20)13-5-6-15(21-9-13)25-14-10-22(7-8-24-11-14)16(23)12-3-1-2-4-12/h5-6,9,12,14H,1-4,7-8,10-11H2/t14-/m1/s1.
What are the key properties of cyclopentyl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone?
cyclopentyl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone has a molecular weight of 358.36 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 75411566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).