N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide

C18H14F3N3O4S — CID 43975049

IUPACN-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1ccc(Cc2nnc(NC(=O)c3ccc(C(F)(F)F)cc3)o2)cc1
InChIInChI=1S/C18H14F3N3O4S/c1-29(26,27)14-8-2-11(3-9-14)10-15-23-24-17(28-15)22-16(25)12-4-6-13(7-5-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,24,25)
InChIKeyVZNPTUZYNQJAGQ-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.34
Rot. Bonds5

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

N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 43975049) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID43975049
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC NameN-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1ccc(Cc2nnc(NC(=O)c3ccc(C(F)(F)F)cc3)o2)cc1
InChIInChI=1S/C18H14F3N3O4S/c1-29(26,27)14-8-2-11(3-9-14)10-15-23-24-17(28-15)22-16(25)12-4-6-13(7-5-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,24,25)
InChIKeyVZNPTUZYNQJAGQ-UHFFFAOYSA-N
XLogP3.34
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide
CID 16917609
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 43973690
4-(dibutylsulfamoyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975155
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 43975320
2,6-difluoro-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975144
3-ethylsulfonyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975189
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975096
3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975188
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975113
5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine
CID 167780728
4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974919
4-(dibutylsulfamoyl)-N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 16917575

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide (CID 43975049) is N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide is CS(=O)(=O)c1ccc(Cc2nnc(NC(=O)c3ccc(C(F)(F)F)cc3)o2)cc1.
What is the InChIKey of N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is VZNPTUZYNQJAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-29(26,27)14-8-2-11(3-9-14)10-15-23-24-17(28-15)22-16(25)12-4-6-13(7-5-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,24,25).
What are the key properties of N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide?
N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 425.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 43975049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).