2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C18H10F3N3O2 — CID 175729542

IUPAC2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC#Cc1ccc(-c2cc(-c3noc(C(F)(F)F)n3)ccc2C(N)=O)cc1
InChIInChI=1S/C18H10F3N3O2/c1-2-10-3-5-11(6-4-10)14-9-12(7-8-13(14)15(22)25)16-23-17(26-24-16)18(19,20)21/h1,3-9H,(H2,22,25)
InChIKeyXWFUECRKZKZDLE-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.50
Rot. Bonds3

About 2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 175729542) has the molecular formula C18H10F3N3O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound Name2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID175729542
Molecular FormulaC18H10F3N3O2
Molecular Weight357.29 g/mol
Exact Mass357.07
IUPAC Name2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC#Cc1ccc(-c2cc(-c3noc(C(F)(F)F)n3)ccc2C(N)=O)cc1
InChIInChI=1S/C18H10F3N3O2/c1-2-10-3-5-11(6-4-10)14-9-12(7-8-13(14)15(22)25)16-23-17(26-24-16)18(19,20)21/h1,3-9H,(H2,22,25)
InChIKeyXWFUECRKZKZDLE-UHFFFAOYSA-N
XLogP3.50
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromonaphthalen-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 175729381
2-(1,3-benzothiazol-5-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 175729449
2-[(2R)-1-(3-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 140897758
1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone
CID 155193178
2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 178047398
2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489832
2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide
CID 168862218
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
pyrrolidin-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 71230722
[(1R)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] carbamate
CID 142514355
2-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]acetic acid
CID 67881091

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of 2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 175729542) is 2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for 2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for 2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is C#Cc1ccc(-c2cc(-c3noc(C(F)(F)F)n3)ccc2C(N)=O)cc1.
What is the InChIKey of 2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is XWFUECRKZKZDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O2/c1-2-10-3-5-11(6-4-10)14-9-12(7-8-13(14)15(22)25)16-23-17(26-24-16)18(19,20)21/h1,3-9H,(H2,22,25).
What are the key properties of 2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 357.29 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 175729542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).