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

C13H7F8N3O4S — CID 139370269

IUPACN-methyl-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCN(C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H7F8N3O4S/c1-24(29(26,27)13(20,21)12(17,18)19)9(25)7-4-2-6(3-5-7)8-22-10(28-23-8)11(14,15)16/h2-5H,1H3
InChIKeyWIHRTYVCRLMEOB-UHFFFAOYSA-N
MW453.27 g/mol
LogP3.31
Rot. Bonds4

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

N-methyl-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 139370269) has the molecular formula C13H7F8N3O4S and a molecular weight of 453.27 g/mol. Its IUPAC name is N-methyl-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-methyl-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID139370269
Molecular FormulaC13H7F8N3O4S
Molecular Weight453.27 g/mol
Exact Mass453.00
IUPAC NameN-methyl-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCN(C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H7F8N3O4S/c1-24(29(26,27)13(20,21)12(17,18)19)9(25)7-4-2-6(3-5-7)8-22-10(28-23-8)11(14,15)16/h2-5H,1H3
InChIKeyWIHRTYVCRLMEOB-UHFFFAOYSA-N
XLogP3.31
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230955
N-[2-(dimethylamino)ethyl]-N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71231062
N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 99807236
N-methyl-N-(oxolan-3-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 126811766
methyl N-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate
CID 151854523
N-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]methanesulfonamide
CID 147615340
N-(methyl-oxo-propan-2-yl-λ6-sulfanylidene)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370013
imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 139383494
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
4-chloro-N-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide
CID 155193001
N,2-dimethyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 146270650
N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propanamide
CID 155192602

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-methyl-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 139370269) is N-methyl-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-methyl-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-methyl-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is CN(C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)S(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of N-methyl-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is WIHRTYVCRLMEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F8N3O4S/c1-24(29(26,27)13(20,21)12(17,18)19)9(25)7-4-2-6(3-5-7)8-22-10(28-23-8)11(14,15)16/h2-5H,1H3.
What are the key properties of N-methyl-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-methyl-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 453.27 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 139370269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).