N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide

C13H12F3N3O3 — CID 86789873

IUPACN-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide
SMILESCCc1noc(CN(C)C(=O)c2cc(F)c(F)c(O)c2F)n1
InChIInChI=1S/C13H12F3N3O3/c1-3-8-17-9(22-18-8)5-19(2)13(21)6-4-7(14)11(16)12(20)10(6)15/h4,20H,3,5H2,1-2H3
InChIKeyTYHPHEZXUYOXQH-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.03
Rot. Bonds4

About N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide

N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide (PubChem CID 86789873) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide
PubChem CID86789873
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC NameN-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide
SMILESCCc1noc(CN(C)C(=O)c2cc(F)c(F)c(O)c2F)n1
InChIInChI=1S/C13H12F3N3O3/c1-3-8-17-9(22-18-8)5-19(2)13(21)6-4-7(14)11(16)12(20)10(6)15/h4,20H,3,5H2,1-2H3
InChIKeyTYHPHEZXUYOXQH-UHFFFAOYSA-N
XLogP2.03
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
CID 52886359
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 56509182
2,4,5-trifluoro-3-hydroxy-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 86786064
2,4,5-trifluoro-3-hydroxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512254
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1H-indole-6-carboxamide
CID 29027206
5-(3,4-dichlorophenyl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylthiophene-2-carboxamide
CID 86888039
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-phenylurea
CID 51108291
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]acetic acid
CID 43442230
2-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylbenzamide
CID 56509826
N,5-dimethyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazole-4-carboxamide
CID 28769271
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide
CID 56510089
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(4-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide
CID 56509049

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide?
The IUPAC name of N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide (CID 86789873) is N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide.
What is the SMILES notation for N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide?
The canonical SMILES for N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide is CCc1noc(CN(C)C(=O)c2cc(F)c(F)c(O)c2F)n1.
What is the InChIKey of N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide?
The InChIKey is TYHPHEZXUYOXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-3-8-17-9(22-18-8)5-19(2)13(21)6-4-7(14)11(16)12(20)10(6)15/h4,20H,3,5H2,1-2H3.
What are the key properties of N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide?
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide has a molecular weight of 315.25 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide is sourced from PubChem (CID 86789873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).