1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone

C15H11F4N5O3 — CID 155192918

IUPAC1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone
SMILESCn1cnc(COCC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2F)n1
InChIInChI=1S/C15H11F4N5O3/c1-24-7-20-12(22-24)6-26-5-11(25)9-3-2-8(4-10(9)16)13-21-14(27-23-13)15(17,18)19/h2-4,7H,5-6H2,1H3
InChIKeyXOGHGQOLRNDHBI-UHFFFAOYSA-N
MW385.28 g/mol
LogP2.42
Rot. Bonds6

About 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone

1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone (PubChem CID 155192918) has the molecular formula C15H11F4N5O3 and a molecular weight of 385.28 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone
PubChem CID155192918
Molecular FormulaC15H11F4N5O3
Molecular Weight385.28 g/mol
Exact Mass385.08
IUPAC Name1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone
SMILESCn1cnc(COCC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2F)n1
InChIInChI=1S/C15H11F4N5O3/c1-24-7-20-12(22-24)6-26-5-11(25)9-3-2-8(4-10(9)16)13-21-14(27-23-13)15(17,18)19/h2-4,7H,5-6H2,1H3
InChIKeyXOGHGQOLRNDHBI-UHFFFAOYSA-N
XLogP2.42
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,2-oxazol-4-ylmethoxy)ethanone
CID 155192640
2-(2,6-dichlorophenoxy)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155708494
1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone
CID 162514734
1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone
CID 155193178
1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone
CID 155193223
2-fluoro-N-methyl-N-(2-methylpropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489873
2-fluoro-N-(2-methylprop-2-enyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 166876065
N-[1-(ethoxyamino)propan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138668507
2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489832
2-fluoro-N-[2-(methoxyamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 166876041
2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 144507683
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489766

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone?
The IUPAC name of 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone (CID 155192918) is 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone.
What is the SMILES notation for 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone?
The canonical SMILES for 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone is Cn1cnc(COCC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2F)n1.
What is the InChIKey of 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone?
The InChIKey is XOGHGQOLRNDHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N5O3/c1-24-7-20-12(22-24)6-26-5-11(25)9-3-2-8(4-10(9)16)13-21-14(27-23-13)15(17,18)19/h2-4,7H,5-6H2,1H3.
What are the key properties of 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone?
1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone has a molecular weight of 385.28 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone is sourced from PubChem (CID 155192918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).