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

C20H11BrF3N3O2 — CID 175729381

IUPAC2-(4-bromonaphthalen-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1-c1ccc(Br)c2ccccc12
InChIInChI=1S/C20H11BrF3N3O2/c21-16-8-7-12(11-3-1-2-4-13(11)16)15-9-10(5-6-14(15)17(25)28)18-26-19(29-27-18)20(22,23)24/h1-9H,(H2,25,28)
InChIKeyBYQUEECIZGVBFH-UHFFFAOYSA-N
MW462.23 g/mol
LogP5.44
Rot. Bonds3

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

2-(4-bromonaphthalen-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 175729381) has the molecular formula C20H11BrF3N3O2 and a molecular weight of 462.23 g/mol. Its IUPAC name is 2-(4-bromonaphthalen-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound Name2-(4-bromonaphthalen-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID175729381
Molecular FormulaC20H11BrF3N3O2
Molecular Weight462.23 g/mol
Exact Mass461.00
IUPAC Name2-(4-bromonaphthalen-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1-c1ccc(Br)c2ccccc12
InChIInChI=1S/C20H11BrF3N3O2/c21-16-8-7-12(11-3-1-2-4-13(11)16)15-9-10(5-6-14(15)17(25)28)18-26-19(29-27-18)20(22,23)24/h1-9H,(H2,25,28)
InChIKeyBYQUEECIZGVBFH-UHFFFAOYSA-N
XLogP5.44
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.23
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 175729542
2-(1,3-benzothiazol-5-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 175729449
2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide
CID 168862218
2-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]acetic acid
CID 67881091
2-(2,6-dichlorophenoxy)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155708494
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
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromonaphthalen-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of 2-(4-bromonaphthalen-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 175729381) is 2-(4-bromonaphthalen-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for 2-(4-bromonaphthalen-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for 2-(4-bromonaphthalen-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1-c1ccc(Br)c2ccccc12.
What is the InChIKey of 2-(4-bromonaphthalen-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is BYQUEECIZGVBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrF3N3O2/c21-16-8-7-12(11-3-1-2-4-13(11)16)15-9-10(5-6-14(15)17(25)28)18-26-19(29-27-18)20(22,23)24/h1-9H,(H2,25,28).
What are the key properties of 2-(4-bromonaphthalen-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
2-(4-bromonaphthalen-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 462.23 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromonaphthalen-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 175729381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).