N-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide

C20H20F3N3O3 — CID 10341329

IUPACN-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NN2C(c3ccc(OC(F)(F)F)cc3)=NOC2(C)C)cc1
InChIInChI=1S/C20H20F3N3O3/c1-4-13-5-7-15(8-6-13)18(27)24-26-17(25-29-19(26,2)3)14-9-11-16(12-10-14)28-20(21,22)23/h5-12H,4H2,1-3H3,(H,24,27)
InChIKeyNZOCFDPIQMCWNB-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.22
Rot. Bonds5

About N-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide

N-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide (PubChem CID 10341329) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is N-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide
PubChem CID10341329
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC NameN-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NN2C(c3ccc(OC(F)(F)F)cc3)=NOC2(C)C)cc1
InChIInChI=1S/C20H20F3N3O3/c1-4-13-5-7-15(8-6-13)18(27)24-26-17(25-29-19(26,2)3)14-9-11-16(12-10-14)28-20(21,22)23/h5-12H,4H2,1-3H3,(H,24,27)
InChIKeyNZOCFDPIQMCWNB-UHFFFAOYSA-N
XLogP4.22
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-chlorophenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-2-ethyl-3-methoxybenzamide;N-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]benzamide
CID 159792534
sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide
CID 159085473
sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;methane;hydroxide
CID 161306939
N-[3-(3,5-dimethylphenyl)-5-ethyl-5-methyl-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide
CID 10338865
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
N'-[2-(4-ethylphenoxy)acetyl]-4-(trifluoromethoxy)benzohydrazide
CID 2090675
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 10076914
N-[(2R)-1-hydroxybutan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103920258
4-methylsulfonyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 47043794
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103602335
1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 630587

Frequently Asked Questions

What is the IUPAC name of N-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide?
The IUPAC name of N-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide (CID 10341329) is N-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide.
What is the SMILES notation for N-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide?
The canonical SMILES for N-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide is CCc1ccc(C(=O)NN2C(c3ccc(OC(F)(F)F)cc3)=NOC2(C)C)cc1.
What is the InChIKey of N-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide?
The InChIKey is NZOCFDPIQMCWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-4-13-5-7-15(8-6-13)18(27)24-26-17(25-29-19(26,2)3)14-9-11-16(12-10-14)28-20(21,22)23/h5-12H,4H2,1-3H3,(H,24,27).
What are the key properties of N-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide?
N-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide has a molecular weight of 407.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]-4-ethylbenzamide is sourced from PubChem (CID 10341329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).