azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone

C16H16F3N3O2 — CID 86777416

IUPACazepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2noc(C(F)(F)F)n2)cc1)N1CCCCCC1
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)15-20-13(21-24-15)11-5-7-12(8-6-11)14(23)22-9-3-1-2-4-10-22/h5-8H,1-4,9-10H2
InChIKeyTUODTIFYUNVJLG-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.77
Rot. Bonds2

About azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone

azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone (PubChem CID 86777416) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
PubChem CID86777416
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Nameazepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2noc(C(F)(F)F)n2)cc1)N1CCCCCC1
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)15-20-13(21-24-15)11-5-7-12(8-6-11)14(23)22-9-3-1-2-4-10-22/h5-8H,1-4,9-10H2
InChIKeyTUODTIFYUNVJLG-UHFFFAOYSA-N
XLogP3.77
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

pyrrolidin-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 71230722
5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid
CID 122118265
(4-methoxyiminopiperidin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 137451002
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-piperidin-1-ylmethanone
CID 53004915
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 50828633
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 53015117
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 86777425
(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 175729611
1-pyrrolidin-1-yl-2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]ethanone
CID 53327649
4-piperidin-1-yl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one
CID 159688802
1-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-2-one
CID 155193010
N-cyclooctyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489709

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The IUPAC name of azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone (CID 86777416) is azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone is O=C(c1ccc(-c2noc(C(F)(F)F)n2)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The InChIKey is TUODTIFYUNVJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c17-16(18,19)15-20-13(21-24-15)11-5-7-12(8-6-11)14(23)22-9-3-1-2-4-10-22/h5-8H,1-4,9-10H2.
What are the key properties of azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone has a molecular weight of 339.32 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone is sourced from PubChem (CID 86777416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).