N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide

C23H22F3N3O4 — CID 83280239

IUPACN-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
SMILESCC(C)CN(CCc1nc(-c2ccc3c(c2)OCO3)no1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H22F3N3O4/c1-14(2)12-29(22(30)15-3-6-17(7-4-15)23(24,25)26)10-9-20-27-21(28-33-20)16-5-8-18-19(11-16)32-13-31-18/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyUYNHRQLVAOLAGZ-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.82
Rot. Bonds7

About N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide

N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide (PubChem CID 83280239) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
PubChem CID83280239
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC NameN-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
SMILESCC(C)CN(CCc1nc(-c2ccc3c(c2)OCO3)no1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H22F3N3O4/c1-14(2)12-29(22(30)15-3-6-17(7-4-15)23(24,25)26)10-9-20-27-21(28-33-20)16-5-8-18-19(11-16)32-13-31-18/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyUYNHRQLVAOLAGZ-UHFFFAOYSA-N
XLogP4.82
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-benzyl-4-(trifluoromethyl)benzamide
CID 83290392
N-(2-methylpropyl)-4-(trifluoromethyl)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83280223
4-methyl-N-(2-methylpropyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 42808968
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(4-chlorophenoxy)-N-(2-methylpropyl)acetamide
CID 83280267
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 46133782
N-benzyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83288859
4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288824
N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 83277254
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylcyclopentanecarboxamide
CID 83280363
5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5298146
N-cyclohexyl-N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83285428
N,N-bis(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4668559

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide (CID 83280239) is N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide is CC(C)CN(CCc1nc(-c2ccc3c(c2)OCO3)no1)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide?
The InChIKey is UYNHRQLVAOLAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-14(2)12-29(22(30)15-3-6-17(7-4-15)23(24,25)26)10-9-20-27-21(28-33-20)16-5-8-18-19(11-16)32-13-31-18/h3-8,11,14H,9-10,12-13H2,1-2H3.
What are the key properties of N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide?
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide has a molecular weight of 461.44 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 83280239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).